# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jjw1231
_database_code_depnum_ccdc_archive 'CCDC 2351433'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H51 Cl2 N2 P2'
_chemical_formula_sum            'C39 H51 Cl2 N2 P2'
_chemical_formula_weight         680.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H102 Cl4 N10 S4 P1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8940(3)
_cell_length_b                   11.6371(3)
_cell_length_c                   17.3041(2)
_cell_angle_alpha                86.498(2)
_cell_angle_beta                 73.235(2)
_cell_angle_gamma                66.584(2)
_cell_volume                     1923.91(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14700
_cell_measurement_temperature    99.96(12)
_cell_measurement_theta_max      76.6400
_cell_measurement_theta_min      2.6750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             726
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -7 -1 0.1782
-5 2 -8 0.1733
-6 1 -6 0.1771
-2 -7 2 0.1788
-7 -4 -1 0.2052
2 7 -4 0.1996
-6 -3 2 0.2016
-5 -2 5 0.2052
-1 4 -10 0.1757
-1 6 3 0.2220
-2 6 -5 0.2052
-1 -7 -2 0.1955
3 7 4 0.2146
6 5 7 0.1980
6 6 3 0.1749
-5 -7 -1 0.2177
-1 -7 3 0.1732
7 4 1 0.1836
-5 2 -2 0.1986
3 5 -7 0.1800
2 -6 5 0.1818
5 -3 0 0.2151
1 4 -9 0.1756
0 5 -8 0.1741
-3 4 2 0.2164
-3 0 8 0.2088
0 -5 8 0.1997
-1 0 10 0.2067
2 -6 -1 0.1868
-1 -3 -10 0.2718
1 2 11 0.2083

_exptl_crystal_size_max          0.545
_exptl_crystal_size_mid          0.441
_exptl_crystal_size_min          0.377
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.2154 -7.3329 -0.5276 0.4579 -0.2818 -0.8431
-4.8366 1.7339 -7.7636 0.5632 -0.1333 0.8155
-5.7781 0.9598 -6.1895 0.6751 0.0549 0.7357
-2.2001 -7.3187 2.1084 0.5244 0.0402 -0.8505
-6.8033 -4.0815 -0.7327 0.9236 0.3834 -0.0091
1.5797 6.8722 -4.0157 -0.4095 -0.1683 0.8967
-6.1701 -2.9741 2.4224 0.7599 0.6500 -0.0091
-4.9315 -1.5806 5.3446 0.5218 0.8530 -0.0091
-0.5467 3.5646 -9.5525 0.0468 -0.6057 0.7943
-0.5495 6.2010 3.0448 -0.2556 0.6124 0.7481
-1.5680 5.7108 -4.7939 -0.0072 0.0058 1.0000
-0.5653 -6.9661 -2.0716 0.3948 -0.4594 -0.7956
2.8916 7.1978 3.9976 -0.6850 0.4179 0.5968
6.1000 4.9403 6.6017 -0.9725 0.2327 -0.0091
6.4786 5.5168 3.1032 -0.9862 -0.0786 0.1454
-5.1372 -6.9061 -0.9751 0.8699 0.0700 -0.4882
-0.9596 -6.9990 3.1681 0.3606 0.0303 -0.9322
6.8324 3.9787 0.8212 -0.9236 -0.3834 -0.0091
-5.4831 1.9922 -1.8268 0.5332 0.4545 0.7135
3.0269 4.5871 -7.1700 -0.4194 -0.6876 0.5927
1.5694 -5.6748 4.9418 0.0033 0.0086 -1.0000
4.6592 -2.8775 -0.3502 -0.3732 -0.6078 -0.7009
1.1672 3.9562 -8.9234 -0.1649 -0.6942 0.7007
0.2284 4.8821 -8.1068 -0.1158 -0.4905 0.8637
-3.4119 4.0488 1.9088 0.1642 0.6811 0.7135
-3.2379 0.0655 7.6596 0.2327 0.9725 0.0091
-0.1156 -4.9694 7.9717 0.1095 0.4640 -0.8791
-0.6873 -0.0831 10.3445 -0.0766 0.9573 -0.2786
1.9984 -5.6404 -0.7188 0.0399 -0.5208 -0.8528
-0.9546 -2.9968 -10.0427 0.3834 -0.9236 -0.0091
1.2213 1.9779 10.7507 -0.3785 0.9110 -0.1639

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.290
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  10.00   0.50    1.00    --  -38.50  99.00 153.00   80
  2  ω     26.00  72.00   0.50    1.00    --   42.50 -99.00  46.00   92
  3  ω     80.00 107.00   0.50    4.00    --  111.00 -99.00  46.00   54
  4  ω    137.00 178.00   0.50    4.00    --  111.00  99.00 153.00   82
  5  ω   -111.00 -17.00   0.50    1.00    --  -38.50 -38.00   0.00  188
  6  ω   -109.00 -24.00   0.50    1.00    --  -38.50 -38.00  90.00  170
  7  ω     17.00 111.00   0.50    1.00    --   42.50  57.00 -60.00  188
  8  ω     39.00  64.00   0.50    1.00    --   42.50-125.00 -30.00   50
  9  ω     32.00  97.00   0.50    1.00    --   42.50-125.00-120.00  130
 10  ω     72.00  99.00   0.50    4.00    --  111.00-125.00 -60.00   54
 11  ω    107.00 149.00   0.50    4.00    --  111.00 125.00-120.00   84
 12  ω     44.00  72.00   0.50    4.00    --  111.00-125.00   0.00   56
 13  ω    120.00 176.00   0.50    4.00    --  111.00  77.00  60.00  112
 14  ω     38.00  81.00   0.50    4.00    --  111.00 -94.00 120.00   86
 15  ω     42.00  89.00   0.50    4.00    --  111.00-125.00-120.00   94
 16  ω    104.00 144.00   0.50    4.00    --  111.00  77.00 -60.00   80
 17  ω    149.00 177.00   0.50    4.00    --  111.00  77.00 -60.00   56
 18  ω     54.00 107.00   0.50    4.00    --  111.00 -94.00  90.00  106
 19  ω    110.00 135.00   0.50    4.00    --  111.00 -45.00 -60.00   50
 20  ω    104.00 130.00   0.50    4.00    --  111.00  30.00-120.00   52
 21  ω     62.00  89.00   0.50    4.00    --  111.00 -45.00 -60.00   54
 22  ω    102.00 127.00   0.50    4.00    --  111.00-144.00  62.17   50
 23  ω     43.00  88.00   0.50    4.00    --  111.00-144.00  62.17   90
 24  ω     50.00  77.00   0.50    4.00    --  111.00 -61.00-120.00   54
 25  ω     94.00 138.00   0.50    4.00    --  111.00 -61.00-120.00   88
 26  ω     66.00 177.00   0.50    4.00    --  111.00  15.00-150.00  222
 27  ω     30.00 104.00   0.50    4.00    --  111.00 -94.00  60.00  148
 28  ω     75.00 125.00   0.50    4.00    --  111.00-142.00   2.18  100
 29  ω     40.00 112.00   0.50    4.00    --  111.00-125.00 -90.00  144
 30  ω     31.00 107.00   0.50    4.00    --  111.00 -94.00   0.00  152
 31  ω    116.00 143.00   0.50    4.00    --  111.00  77.00  30.00   54
 32  ω     70.00 106.00   0.50    4.00    --  111.00 -94.00 150.00   72
 33  ω     41.00  83.00   0.50    4.00    --  111.00 -61.00 120.00   84
 34  ω     41.00 120.00   0.50    4.00    --  111.00-136.00 -55.75  158
 35  ω    102.00 178.00   0.50    4.00    --  111.00  45.00  90.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1080662000
_diffrn_orient_matrix_UB_12      -0.0434660000
_diffrn_orient_matrix_UB_13      -0.0149310000
_diffrn_orient_matrix_UB_21      -0.0943853000
_diffrn_orient_matrix_UB_22      0.0478421000
_diffrn_orient_matrix_UB_23      0.0866581000
_diffrn_orient_matrix_UB_31      -0.0729129000
_diffrn_orient_matrix_UB_32      0.1292742000
_diffrn_orient_matrix_UB_33      -0.0307429000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7878
_reflns_number_total             8000
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+1.1438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C16(H16), C23(H23), C30(H30), C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C19(H19), C20(H20), C21(H21), C33(H33), C34(H34),
 C35(H35)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.40451(4) 1.05346(3) 0.85258(2) 0.02324(10) Uani 1 1 d . . . . .
Cl2 Cl 0.47407(4) 1.04974(3) 0.63797(2) 0.02651(10) Uani 1 1 d . . . . .
P1 P 0.72162(4) 0.48792(4) 0.82543(2) 0.02039(10) Uani 1 1 d . . . . .
P2 P 0.74288(4) 0.57078(3) 0.71239(2) 0.02064(10) Uani 1 1 d . . . . .
N1 N 0.60599(13) 0.80880(12) 0.67027(8) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.56025(13) 0.81187(12) 0.80147(8) 0.0179(2) Uani 1 1 d . . . . .
C1 C 0.86489(17) 0.33433(14) 0.78187(9) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.84290(17) 0.24704(15) 0.74004(10) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.70346(18) 0.27410(16) 0.72502(10) 0.0256(3) Uani 1 1 d . . . . .
H3 H 0.635404 0.352866 0.755429 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6500(2) 0.1720(2) 0.75520(13) 0.0384(4) Uani 1 1 d . . . . .
H4A H 0.709910 0.095455 0.722756 0.058 Uiso 1 1 calc R U . . .
H4B H 0.556789 0.197422 0.751299 0.058 Uiso 1 1 calc R U . . .
H4C H 0.649659 0.158673 0.810553 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7117(2) 0.29178(18) 0.63561(11) 0.0310(4) Uani 1 1 d . . . . .
H5A H 0.737884 0.360919 0.618386 0.047 Uiso 1 1 calc R U . . .
H5B H 0.622213 0.308729 0.628230 0.047 Uiso 1 1 calc R U . . .
H5C H 0.780193 0.216779 0.604099 0.047 Uiso 1 1 calc R U . . .
C6 C 0.9528(2) 0.13096(17) 0.71203(12) 0.0323(4) Uani 1 1 d . . . . .
H6 H 0.939079 0.073374 0.684137 0.039 Uiso 1 1 calc R U . . .
C7 C 1.0813(2) 0.09988(18) 0.72484(14) 0.0402(5) Uani 1 1 d . . . . .
H7 H 1.153397 0.022434 0.705300 0.048 Uiso 1 1 calc R U . . .
C8 C 1.1022(2) 0.18450(18) 0.76687(12) 0.0356(4) Uani 1 1 d . . . . .
H8 H 1.188531 0.163031 0.775927 0.043 Uiso 1 1 calc R U . . .
C9 C 0.99571(18) 0.30159(15) 0.79590(10) 0.0249(3) Uani 1 1 d . . . . .
C10 C 1.02198(17) 0.38810(16) 0.84550(10) 0.0268(3) Uani 1 1 d . . . . .
H10 H 0.945768 0.471179 0.851103 0.032 Uiso 1 1 calc R U . . .
C11 C 1.0175(3) 0.3406(2) 0.92992(12) 0.0438(5) Uani 1 1 d . . . . .
H11A H 0.926338 0.342168 0.956465 0.066 Uiso 1 1 calc R U . . .
H11B H 1.037499 0.393420 0.960664 0.066 Uiso 1 1 calc R U . . .
H11C H 1.086005 0.256164 0.925789 0.066 Uiso 1 1 calc R U . . .
C12 C 1.1590(2) 0.4031(2) 0.80735(14) 0.0453(5) Uani 1 1 d . . . . .
H12A H 1.235124 0.322192 0.798429 0.068 Uiso 1 1 calc R U . . .
H12B H 1.170967 0.455384 0.842905 0.068 Uiso 1 1 calc R U . . .
H12C H 1.157144 0.441133 0.756651 0.068 Uiso 1 1 calc R U . . .
C13 C 0.63032(15) 0.73273(14) 0.73312(9) 0.0178(3) Uani 1 1 d . . . . .
C14 C 0.65496(18) 0.76369(14) 0.58668(9) 0.0232(3) Uani 1 1 d . . . . .
C15 C 0.7899(2) 0.75082(16) 0.54156(11) 0.0302(4) Uani 1 1 d . . . . .
C16 C 0.8860(2) 0.78051(18) 0.57766(12) 0.0351(4) Uani 1 1 d . . . . .
H16 H 0.840176 0.799976 0.635786 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0255(2) 0.6677(2) 0.56707(17) 0.0500(6) Uani 1 1 d . . . . .
H17A H 1.008423 0.597032 0.591380 0.075 Uiso 1 1 calc R U . . .
H17B H 1.082157 0.688059 0.592693 0.075 Uiso 1 1 calc R U . . .
H17C H 1.073144 0.647331 0.510489 0.075 Uiso 1 1 calc R U . . .
C18 C 0.9091(2) 0.8965(2) 0.54131(14) 0.0428(5) Uani 1 1 d . . . . .
H18A H 0.950587 0.881072 0.483909 0.064 Uiso 1 1 calc R U . . .
H18B H 0.970049 0.913717 0.564972 0.064 Uiso 1 1 calc R U . . .
H18C H 0.820975 0.967365 0.552324 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8337(2) 0.70804(19) 0.46064(12) 0.0418(5) Uani 1 1 d . . . . .
H19 H 0.921930 0.699165 0.428352 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7480(3) 0.67905(19) 0.42843(12) 0.0464(6) Uani 1 1 d . . . . .
H20 H 0.779282 0.650395 0.374417 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6162(3) 0.69132(18) 0.47416(13) 0.0415(5) Uani 1 1 d . . . . .
H21 H 0.560710 0.670275 0.450580 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5648(2) 0.73498(16) 0.55555(11) 0.0306(4) Uani 1 1 d . . . . .
C23 C 0.4206(2) 0.74874(19) 0.60656(13) 0.0374(4) Uani 1 1 d . . . . .
H23 H 0.402670 0.789065 0.659059 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4125(3) 0.6209(2) 0.6218(2) 0.0684(9) Uani 1 1 d . . . . .
H24A H 0.427650 0.580044 0.571321 0.103 Uiso 1 1 calc R U . . .
H24B H 0.321962 0.632090 0.656911 0.103 Uiso 1 1 calc R U . . .
H24C H 0.482919 0.570293 0.646703 0.103 Uiso 1 1 calc R U . . .
C25 C 0.3086(3) 0.8339(2) 0.56777(16) 0.0513(6) Uani 1 1 d . . . . .
H25A H 0.315382 0.913750 0.559688 0.077 Uiso 1 1 calc R U . . .
H25B H 0.217706 0.845580 0.602712 0.077 Uiso 1 1 calc R U . . .
H25C H 0.322471 0.795661 0.516612 0.077 Uiso 1 1 calc R U . . .
C26 C 0.52371(16) 0.93203(14) 0.69989(10) 0.0205(3) Uani 1 1 d . . . . .
C27 C 0.49510(15) 0.93398(14) 0.78082(9) 0.0193(3) Uani 1 1 d . . . . .
C28 C 0.55727(16) 0.77691(14) 0.88304(9) 0.0197(3) Uani 1 1 d . . . . .
C29 C 0.45084(18) 0.74010(15) 0.92738(10) 0.0258(3) Uani 1 1 d . . . . .
C30 C 0.33365(19) 0.74599(18) 0.89493(13) 0.0337(4) Uani 1 1 d . . . . .
H30 H 0.353739 0.770680 0.839019 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1938(2) 0.8471(2) 0.94363(17) 0.0481(6) Uani 1 1 d . . . . .
H31A H 0.172196 0.825840 0.998997 0.072 Uiso 1 1 calc R U . . .
H31B H 0.121062 0.851501 0.921305 0.072 Uiso 1 1 calc R U . . .
H31C H 0.200967 0.926910 0.940948 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3242(2) 0.6188(2) 0.89378(17) 0.0476(6) Uani 1 1 d . . . . .
H32A H 0.410434 0.558949 0.860046 0.071 Uiso 1 1 calc R U . . .
H32B H 0.249000 0.626365 0.872816 0.071 Uiso 1 1 calc R U . . .
H32C H 0.307333 0.591133 0.947770 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4564(2) 0.69947(17) 1.00453(11) 0.0350(4) Uani 1 1 d . . . . .
H33 H 0.388192 0.673590 1.036110 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5616(2) 0.69733(17) 1.03429(10) 0.0358(4) Uani 1 1 d . . . . .
H34 H 0.565829 0.666562 1.084754 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6608(2) 0.74022(17) 0.99026(10) 0.0314(4) Uani 1 1 d . . . . .
H35 H 0.729361 0.740120 1.012193 0.038 Uiso 1 1 calc R U . . .
C36 C 0.65988(17) 0.78373(15) 0.91341(10) 0.0229(3) Uani 1 1 d . . . . .
C37 C 0.76407(18) 0.83780(16) 0.86694(10) 0.0261(3) Uani 1 1 d . . . . .
H37 H 0.733498 0.877854 0.820463 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7652(2) 0.93908(18) 0.91886(13) 0.0360(4) Uani 1 1 d . . . . .
H38A H 0.671543 0.999933 0.940706 0.054 Uiso 1 1 calc R U . . .
H38B H 0.821891 0.979633 0.886139 0.054 Uiso 1 1 calc R U . . .
H38C H 0.802956 0.901195 0.962279 0.054 Uiso 1 1 calc R U . . .
C39 C 0.9114(2) 0.73646(19) 0.83425(13) 0.0376(4) Uani 1 1 d . . . . .
H39A H 0.944383 0.695625 0.878564 0.056 Uiso 1 1 calc R U . . .
H39B H 0.972799 0.774297 0.803791 0.056 Uiso 1 1 calc R U . . .
H39C H 0.909451 0.675862 0.799894 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C27 1.6919(15) . ?
Cl2 C26 1.6980(15) . ?
P1 P2 2.1202(5) . ?
P1 C1 1.8621(16) . ?
P2 C13 1.7822(15) . ?
N1 C13 1.3779(19) . ?
N1 C14 1.4414(19) . ?
N1 C26 1.3877(19) . ?
N2 C13 1.3723(19) . ?
N2 C27 1.3904(19) . ?
N2 C28 1.4397(19) . ?
C1 C2 1.413(2) . ?
C1 C9 1.411(2) . ?
C2 C3 1.520(2) . ?
C2 C6 1.397(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.524(2) . ?
C3 C5 1.530(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(2) . ?
C9 C10 1.519(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.525(3) . ?
C10 C12 1.522(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.404(3) . ?
C14 C22 1.398(2) . ?
C15 C16 1.515(3) . ?
C15 C19 1.395(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.533(3) . ?
C16 C18 1.535(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.367(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.401(3) . ?
C22 C23 1.513(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.527(3) . ?
C23 C25 1.534(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.344(2) . ?
C28 C29 1.399(2) . ?
C28 C36 1.395(2) . ?
C29 C30 1.513(3) . ?
C29 C33 1.399(3) . ?
C30 H30 0.9800 . ?
C30 C31 1.540(3) . ?
C30 C32 1.525(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.376(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(2) . ?
C36 C37 1.520(2) . ?
C37 H37 0.9800 . ?
C37 C38 1.531(2) . ?
C37 C39 1.530(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 93.13(5) . . ?
C13 P2 P1 106.08(5) . . ?
C13 N1 C14 123.97(12) . . ?
C13 N1 C26 110.12(12) . . ?
C26 N1 C14 125.85(12) . . ?
C13 N2 C27 110.12(12) . . ?
C13 N2 C28 125.93(12) . . ?
C27 N2 C28 123.92(13) . . ?
C2 C1 P1 121.61(12) . . ?
C9 C1 P1 118.75(12) . . ?
C9 C1 C2 119.49(14) . . ?
C1 C2 C3 122.45(14) . . ?
C6 C2 C1 118.92(15) . . ?
C6 C2 C3 118.63(15) . . ?
C2 C3 H3 107.7 . . ?
C2 C3 C4 111.86(15) . . ?
C2 C3 C5 111.59(14) . . ?
C4 C3 H3 107.7 . . ?
C4 C3 C5 110.13(15) . . ?
C5 C3 H3 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6 119.3 . . ?
C7 C6 C2 121.45(16) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.66(17) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.97(17) . . ?
C9 C8 H8 119.5 . . ?
C1 C9 C10 121.72(14) . . ?
C8 C9 C1 119.50(15) . . ?
C8 C9 C10 118.71(15) . . ?
C9 C10 H10 107.8 . . ?
C9 C10 C11 109.42(15) . . ?
C9 C10 C12 113.88(15) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 109.86(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 P2 119.92(11) . . ?
N2 C13 P2 135.17(11) . . ?
N2 C13 N1 104.78(12) . . ?
C15 C14 N1 118.28(15) . . ?
C22 C14 N1 117.75(15) . . ?
C22 C14 C15 123.97(16) . . ?
C14 C15 C16 122.59(16) . . ?
C19 C15 C14 116.88(19) . . ?
C19 C15 C16 120.53(18) . . ?
C15 C16 H16 107.8 . . ?
C15 C16 C17 111.45(18) . . ?
C15 C16 C18 110.81(16) . . ?
C17 C16 H16 107.8 . . ?
C17 C16 C18 111.04(17) . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 119.7 . . ?
C20 C19 C15 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.55(18) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C14 C22 C21 116.02(19) . . ?
C14 C22 C23 122.31(16) . . ?
C21 C22 C23 121.67(18) . . ?
C22 C23 H23 107.7 . . ?
C22 C23 C24 111.21(18) . . ?
C22 C23 C25 110.88(19) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C25 111.43(19) . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 Cl2 122.04(12) . . ?
C27 C26 Cl2 130.51(13) . . ?
C27 C26 N1 107.45(13) . . ?
N2 C27 Cl1 120.90(12) . . ?
C26 C27 Cl1 131.53(12) . . ?
C26 C27 N2 107.53(13) . . ?
C29 C28 N2 118.23(14) . . ?
C36 C28 N2 117.76(14) . . ?
C36 C28 C29 124.01(15) . . ?
C28 C29 C30 122.22(15) . . ?
C33 C29 C28 116.53(17) . . ?
C33 C29 C30 121.24(16) . . ?
C29 C30 H30 107.7 . . ?
C29 C30 C31 110.44(17) . . ?
C29 C30 C32 111.97(17) . . ?
C31 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C32 C30 C31 111.14(16) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 119.6 . . ?
C34 C33 C29 120.81(17) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.91(16) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.08(18) . . ?
C36 C35 H35 119.5 . . ?
C28 C36 C37 122.53(14) . . ?
C35 C36 C28 116.40(16) . . ?
C35 C36 C37 121.05(15) . . ?
C36 C37 H37 107.6 . . ?
C36 C37 C38 111.06(15) . . ?
C36 C37 C39 112.31(15) . . ?
C38 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C39 C37 C38 110.59(15) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C26 C27 Cl1 -2.6(3) . . . . ?
Cl2 C26 C27 N2 179.48(12) . . . . ?
P1 P2 C13 N1 -170.93(10) . . . . ?
P1 P2 C13 N2 14.01(17) . . . . ?
P1 C1 C2 C3 2.3(2) . . . . ?
P1 C1 C2 C6 -177.04(13) . . . . ?
P1 C1 C9 C8 177.07(14) . . . . ?
P1 C1 C9 C10 0.1(2) . . . . ?
P2 P1 C1 C2 -79.90(13) . . . . ?
P2 P1 C1 C9 104.38(12) . . . . ?
N1 C14 C15 C16 1.0(2) . . . . ?
N1 C14 C15 C19 -179.43(15) . . . . ?
N1 C14 C22 C21 -179.93(14) . . . . ?
N1 C14 C22 C23 -0.5(2) . . . . ?
N1 C26 C27 Cl1 178.16(12) . . . . ?
N1 C26 C27 N2 0.26(17) . . . . ?
N2 C28 C29 C30 -5.0(2) . . . . ?
N2 C28 C29 C33 176.18(14) . . . . ?
N2 C28 C36 C35 -175.26(14) . . . . ?
N2 C28 C36 C37 6.0(2) . . . . ?
C1 C2 C3 C4 -126.05(17) . . . . ?
C1 C2 C3 C5 110.07(18) . . . . ?
C1 C2 C6 C7 0.4(3) . . . . ?
C1 C9 C10 C11 102.35(19) . . . . ?
C1 C9 C10 C12 -134.27(18) . . . . ?
C2 C1 C9 C8 1.3(2) . . . . ?
C2 C1 C9 C10 -175.70(15) . . . . ?
C2 C6 C7 C8 0.6(3) . . . . ?
C3 C2 C6 C7 -178.97(19) . . . . ?
C6 C2 C3 C4 53.3(2) . . . . ?
C6 C2 C3 C5 -70.6(2) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C7 C8 C9 C1 -0.3(3) . . . . ?
C7 C8 C9 C10 176.80(19) . . . . ?
C8 C9 C10 C11 -74.6(2) . . . . ?
C8 C9 C10 C12 48.7(2) . . . . ?
C9 C1 C2 C3 178.04(15) . . . . ?
C9 C1 C2 C6 -1.3(2) . . . . ?
C13 N1 C14 C15 -86.51(19) . . . . ?
C13 N1 C14 C22 93.29(18) . . . . ?
C13 N1 C26 Cl2 -179.80(11) . . . . ?
C13 N1 C26 C27 -0.50(17) . . . . ?
C13 N2 C27 Cl1 -178.11(11) . . . . ?
C13 N2 C27 C26 0.06(17) . . . . ?
C13 N2 C28 C29 -90.77(19) . . . . ?
C13 N2 C28 C36 90.18(18) . . . . ?
C14 N1 C13 P2 6.6(2) . . . . ?
C14 N1 C13 N2 -176.97(14) . . . . ?
C14 N1 C26 Cl2 -2.4(2) . . . . ?
C14 N1 C26 C27 176.93(14) . . . . ?
C14 C15 C16 C17 123.72(19) . . . . ?
C14 C15 C16 C18 -112.08(19) . . . . ?
C14 C15 C19 C20 -0.8(3) . . . . ?
C14 C22 C23 C24 -111.0(2) . . . . ?
C14 C22 C23 C25 124.42(18) . . . . ?
C15 C14 C22 C21 -0.1(2) . . . . ?
C15 C14 C22 C23 179.26(16) . . . . ?
C15 C19 C20 C21 0.2(3) . . . . ?
C16 C15 C19 C20 178.80(17) . . . . ?
C19 C15 C16 C17 -55.9(2) . . . . ?
C19 C15 C16 C18 68.3(2) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 C14 -0.5(3) . . . . ?
C20 C21 C22 C23 -179.89(18) . . . . ?
C21 C22 C23 C24 68.4(3) . . . . ?
C21 C22 C23 C25 -56.2(2) . . . . ?
C22 C14 C15 C16 -178.82(16) . . . . ?
C22 C14 C15 C19 0.8(2) . . . . ?
C26 N1 C13 P2 -175.88(11) . . . . ?
C26 N1 C13 N2 0.52(16) . . . . ?
C26 N1 C14 C15 96.40(18) . . . . ?
C26 N1 C14 C22 -83.8(2) . . . . ?
C27 N2 C13 P2 175.22(13) . . . . ?
C27 N2 C13 N1 -0.35(16) . . . . ?
C27 N2 C28 C29 91.70(18) . . . . ?
C27 N2 C28 C36 -87.35(18) . . . . ?
C28 N2 C13 P2 -2.6(2) . . . . ?
C28 N2 C13 N1 -178.17(13) . . . . ?
C28 N2 C27 Cl1 -0.2(2) . . . . ?
C28 N2 C27 C26 177.93(14) . . . . ?
C28 C29 C30 C31 -112.0(2) . . . . ?
C28 C29 C30 C32 123.59(19) . . . . ?
C28 C29 C33 C34 0.4(3) . . . . ?
C28 C36 C37 C38 127.57(17) . . . . ?
C28 C36 C37 C39 -108.01(18) . . . . ?
C29 C28 C36 C35 5.7(2) . . . . ?
C29 C28 C36 C37 -173.02(15) . . . . ?
C29 C33 C34 C35 2.8(3) . . . . ?
C30 C29 C33 C34 -178.41(17) . . . . ?
C33 C29 C30 C31 66.8(2) . . . . ?
C33 C29 C30 C32 -57.7(2) . . . . ?
C33 C34 C35 C36 -1.8(3) . . . . ?
C34 C35 C36 C28 -2.3(2) . . . . ?
C34 C35 C36 C37 176.50(16) . . . . ?
C35 C36 C37 C38 -51.1(2) . . . . ?
C35 C36 C37 C39 73.3(2) . . . . ?
C36 C28 C29 C30 173.96(15) . . . . ?
C36 C28 C29 C33 -4.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.787
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jjw1561
_database_code_depnum_ccdc_archive 'CCDC 2351434'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H102 Cl4 N4 O2 P4, C10 H24'
_chemical_formula_sum            'C88 H126 Cl4 N4 O2 P4'
_chemical_formula_weight         1537.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         C88H126Cl4N4O2P4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.63850(10)
_cell_length_b                   34.7552(3)
_cell_length_c                   18.1897(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.1670(10)
_cell_angle_gamma                90
_cell_volume                     8741.26(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25909
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.5040
_cell_measurement_theta_min      3.4290
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 -5 0.0355
5 3 -1 0.0684
-2 -4 5 0.0422
-5 -2 1 0.0710
0 5 2 0.0324
0 -5 -2 0.0324
4 0 -5 0.0645
0 2 5 0.0251
0 -5 2 0.0331
0 5 -2 0.0420
1 -5 -1 0.0445

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 3.0000 -5.0000 0.1021 0.4143 0.1912
5.0000 3.0000 -1.0000 -0.0899 -0.2571 0.4784
-2.0000 -4.0000 5.0000 -0.0565 -0.2790 -0.3678
-5.0000 -2.0000 1.0000 0.0515 0.2742 -0.4641
0.0000 5.0000 2.0000 -0.2786 -0.0598 0.0119
-0.0000 -5.0000 -2.0000 0.2786 0.0598 -0.0119
4.0000 -0.0000 -5.0000 0.2026 0.0583 0.4732
0.0000 2.0000 5.0000 -0.2939 -0.3289 -0.1199
0.0000 -5.0000 2.0000 0.1049 -0.2306 -0.1307
-0.0000 5.0000 -2.0000 -0.1049 0.2306 0.1307
1.0000 -5.0000 -1.0000 0.2315 -0.0890 0.0396

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53294
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.797
_diffrn_reflns_theta_min         2.543
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  14.00   0.50    5.00    --  -38.50  99.00  29.00  182
  2  ω     15.00  73.00   0.50    5.00    --   42.50 -99.00 -76.00  116
  3  ω     67.00 107.00   0.50   20.00    --  111.00 -99.00 -76.00   80
  4  ω    121.00 151.00   0.50   20.00    --  111.00  99.00  29.00   60
  5  ω   -111.00 -22.00   0.50    5.00    --  -38.50 -38.00-120.00  178
  6  ω   -110.00 -27.00   0.50    5.00    --  -38.50 -38.00 -30.00  166
  7  ω     40.00  66.00   0.50    5.00    --   42.50  38.00 150.00   52
  8  ω     17.00 106.00   0.50    5.00    --   42.50  57.00-180.00  178
  9  ω     17.00  42.00   0.50    5.00    --   42.50 -99.00-150.00   50
 10  ω     97.00 148.00   0.50   20.00    --  111.00 125.00 120.00  102
 11  ω     30.00  70.00   0.50   20.00    --  111.00 -94.00 -30.00   80
 12  ω     98.00 144.00   0.50   20.00    --  111.00 125.00 -30.00   92
 13  ω     83.00 132.00   0.50   20.00    --  111.00  61.00 -90.00   98
 14  ω     31.00 107.00   0.50   20.00    --  111.00 -94.00-150.00  152
 15  ω     39.00 111.00   0.50   20.00    --  111.00-125.00  60.00  144
 16  ω     32.00 106.00   0.50   20.00    --  111.00 -94.00-180.00  148
 17  ω     81.00 107.00   0.50   20.00    --  111.00 -94.00-120.00   52
 18  ω     46.00 107.00   0.50   20.00    --  111.00 -94.00 -60.00  122
 19  ω     84.00 109.00   0.50   20.00    --  111.00-114.00   7.57   50
 20  ω     39.00  73.00   0.50   20.00    --  111.00-114.00   7.57   68
 21  ω     94.00 136.00   0.50   20.00    --  111.00  30.00 150.00   84
 22  ω    124.00 178.00   0.50   20.00    --  111.00  30.00-150.00  108
 23  ω    100.00 164.00   0.50   20.00    --  111.00 125.00   0.00  128
 24  ω     32.00  76.00   0.50   20.00    --  111.00 -94.00   0.00   88
 25  ω     44.00 110.00   0.50   20.00    --  111.00-125.00  90.00  132
 26  ω     31.00 107.00   0.50   20.00    --  111.00 -94.00  90.00  152
 27  ω     49.00  75.00   0.50   20.00    --  111.00   0.00-180.00   52
 28  ω     98.00 178.00   0.50   20.00    --  111.00   0.00-180.00  160
 29  ω     70.00 108.00   0.50   20.00    --  111.00-109.00  93.81   76
 30  ω     32.00  64.00   0.50   20.00    --  111.00 -94.00-120.00   64
 31  ω     61.00 107.00   0.50   20.00    --  111.00 -94.00 120.00   92
 32  ω     49.00  76.00   0.50   20.00    --  111.00 -45.00 -90.00   54
 33  ω     98.00 130.00   0.50   20.00    --  111.00 -45.00 -90.00   64
 34  ω     81.00 109.00   0.50   20.00    --  111.00-125.00-150.00   56
 35  ω     90.00 171.00   0.50   20.00    --  111.00  45.00  90.00  162
 36  ω     82.00 107.00   0.50   20.00    --  111.00 -94.00   0.00   50
 37  ω     41.00 103.00   0.50   20.00    --  111.00 -45.00  60.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036508000
_diffrn_orient_matrix_UB_12      -0.0383492000
_diffrn_orient_matrix_UB_13      -0.0434361000
_diffrn_orient_matrix_UB_21      -0.0761896000
_diffrn_orient_matrix_UB_22      0.0170830000
_diffrn_orient_matrix_UB_23      -0.0726031000
_diffrn_orient_matrix_UB_31      0.0811812000
_diffrn_orient_matrix_UB_32      0.0142600000
_diffrn_orient_matrix_UB_33      -0.0296887000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8388
_reflns_number_total             9164
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9164
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+12.5848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C43B \\sim C42-C43A
 with sigma of 0.02
 C43B-C44B \\sim C43A-C44A
 with sigma of 0.02
 C42-C44B \\sim C42-C44A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C40 \\sim C41 \\sim C42 \\sim C43A \\sim C43B \\sim C44A \\sim C44B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C40, C41, C42, C43A, C43B, C44A, C44B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=FVAR(1)
 Fixed Sof: O1(0.5)
6.a Ternary CH refined with riding coordinates:
 C6(H6), C13(H13), C18(H18), C25(H25), C30(H30), C37(H37)
6.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C42(H42C,H42D), C43A(H43A,H43B), C43B(H43C,
 H43D)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23), C33(H33), C34(H34),
 C35(H35)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.92273(4) 0.51874(2) 0.55746(3) 0.04689(14) Uani 1 1 d . . . . .
Cl2 Cl 0.86373(3) 0.58474(2) 0.67632(2) 0.03272(10) Uani 1 1 d . . . . .
P1 P 0.67022(3) 0.63105(2) 0.38237(2) 0.02585(10) Uani 1 1 d . . . . .
P2 P 0.60802(3) 0.59587(2) 0.27873(2) 0.02082(9) Uani 1 1 d . . . . .
O1 O 0.60073(16) 0.55512(6) 0.29245(13) 0.0231(4) Uani 0.5 1 d . . P . .
O2 O 0.500000 0.61627(4) 0.250000 0.0206(3) Uani 1 2 d S T P . .
N1 N 0.79008(9) 0.56479(4) 0.45417(7) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.75486(9) 0.60694(4) 0.53086(7) 0.0215(3) Uani 1 1 d . . . . .
C1 C 0.73704(10) 0.59765(4) 0.45329(9) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.84227(11) 0.55524(5) 0.53159(9) 0.0275(3) Uani 1 1 d . . . . .
C3 C 0.82085(11) 0.58114(5) 0.57780(9) 0.0243(3) Uani 1 1 d . . . . .
C4 C 0.72533(13) 0.64243(5) 0.55758(9) 0.0257(3) Uani 1 1 d . . . . .
C5 C 0.63603(13) 0.64397(5) 0.56979(9) 0.0277(3) Uani 1 1 d . . . . .
C6 C 0.57066(13) 0.60917(5) 0.55797(11) 0.0304(4) Uani 1 1 d . . . . .
H6 H 0.586239 0.591707 0.520027 0.036 Uiso 1 1 calc R U . . .
C7 C 0.58987(16) 0.58714(7) 0.63416(15) 0.0519(6) Uani 1 1 d . . . . .
H7A H 0.571595 0.603137 0.671467 0.078 Uiso 1 1 calc R U . . .
H7B H 0.658760 0.580728 0.655551 0.078 Uiso 1 1 calc R U . . .
H7C H 0.551583 0.563411 0.624376 0.078 Uiso 1 1 calc R U . . .
C8 C 0.46422(15) 0.61947(7) 0.52486(12) 0.0441(5) Uani 1 1 d . . . . .
H8A H 0.425540 0.595849 0.513284 0.066 Uiso 1 1 calc R U . . .
H8B H 0.452624 0.634400 0.476955 0.066 Uiso 1 1 calc R U . . .
H8C H 0.445754 0.634800 0.562961 0.066 Uiso 1 1 calc R U . . .
C9 C 0.61034(17) 0.67874(5) 0.59551(11) 0.0395(4) Uani 1 1 d . . . . .
H9 H 0.550584 0.680728 0.605216 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6705(2) 0.71041(6) 0.60712(13) 0.0494(6) Uani 1 1 d . . . . .
H10 H 0.651329 0.733977 0.624155 0.059 Uiso 1 1 calc R U . . .
C11 C 0.75775(19) 0.70809(6) 0.59423(12) 0.0473(5) Uani 1 1 d . . . . .
H11 H 0.797828 0.730246 0.601940 0.057 Uiso 1 1 calc R U . . .
C12 C 0.78842(15) 0.67394(5) 0.57013(10) 0.0344(4) Uani 1 1 d . . . . .
C13 C 0.88708(16) 0.67202(6) 0.56023(11) 0.0414(5) Uani 1 1 d . . . . .
H13 H 0.895656 0.645583 0.541788 0.050 Uiso 1 1 calc R U . . .
C14 C 0.96755(19) 0.67891(8) 0.63814(13) 0.0593(7) Uani 1 1 d . . . . .
H14A H 0.959712 0.704499 0.657896 0.089 Uiso 1 1 calc R U . . .
H14B H 1.030659 0.677298 0.630480 0.089 Uiso 1 1 calc R U . . .
H14C H 0.963655 0.659330 0.675765 0.089 Uiso 1 1 calc R U . . .
C15 C 0.89583(19) 0.70097(7) 0.49918(13) 0.0545(6) Uani 1 1 d . . . . .
H15A H 0.843875 0.696447 0.449845 0.082 Uiso 1 1 calc R U . . .
H15B H 0.958599 0.697761 0.491511 0.082 Uiso 1 1 calc R U . . .
H15C H 0.890607 0.727191 0.517217 0.082 Uiso 1 1 calc R U . . .
C16 C 0.81774(11) 0.54802(5) 0.39136(9) 0.0255(3) Uani 1 1 d . . . . .
C17 C 0.88719(12) 0.56783(6) 0.36820(10) 0.0344(4) Uani 1 1 d . . . . .
C18 C 0.92618(13) 0.60700(7) 0.39957(11) 0.0411(5) Uani 1 1 d . . . . .
H18 H 0.878784 0.619117 0.421517 0.049 Uiso 1 1 calc R U . . .
C19 C 1.02279(15) 0.60305(9) 0.46600(13) 0.0608(8) Uani 1 1 d . . . . .
H19A H 1.014072 0.586517 0.506827 0.091 Uiso 1 1 calc R U . . .
H19B H 1.044932 0.628528 0.487655 0.091 Uiso 1 1 calc R U . . .
H19C H 1.071037 0.591593 0.445909 0.091 Uiso 1 1 calc R U . . .
C20 C 0.93780(16) 0.63398(8) 0.33623(12) 0.0529(6) Uani 1 1 d . . . . .
H20A H 0.990720 0.624748 0.319021 0.079 Uiso 1 1 calc R U . . .
H20B H 0.952489 0.660037 0.357394 0.079 Uiso 1 1 calc R U . . .
H20C H 0.877578 0.634338 0.291918 0.079 Uiso 1 1 calc R U . . .
C21 C 0.92425(13) 0.54877(8) 0.31635(11) 0.0483(6) Uani 1 1 d . . . . .
H21 H 0.971058 0.561343 0.298969 0.058 Uiso 1 1 calc R U . . .
C22 C 0.89454(14) 0.51231(8) 0.29000(11) 0.0486(6) Uani 1 1 d . . . . .
H22 H 0.921649 0.499888 0.255452 0.058 Uiso 1 1 calc R U . . .
C23 C 0.82585(14) 0.49369(6) 0.31331(10) 0.0374(4) Uani 1 1 d . . . . .
H23 H 0.805700 0.468559 0.294267 0.045 Uiso 1 1 calc R U . . .
C24 C 0.78509(12) 0.51110(5) 0.36459(9) 0.0289(4) Uani 1 1 d . . . . .
C25 C 0.71001(18) 0.48867(6) 0.38798(12) 0.0436(5) Uani 1 1 d . . . . .
H25 H 0.686748 0.505221 0.423186 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6235(2) 0.47820(10) 0.31728(17) 0.0791(11) Uani 1 1 d . . . . .
H26A H 0.644889 0.461876 0.282141 0.119 Uiso 1 1 calc R U . . .
H26B H 0.594128 0.501739 0.289951 0.119 Uiso 1 1 calc R U . . .
H26C H 0.575722 0.464264 0.334259 0.119 Uiso 1 1 calc R U . . .
C27 C 0.7542(3) 0.45214(7) 0.43227(18) 0.0933(14) Uani 1 1 d . . . . .
H27A H 0.774590 0.434985 0.397832 0.140 Uiso 1 1 calc R U . . .
H27B H 0.705903 0.439064 0.450065 0.140 Uiso 1 1 calc R U . . .
H27C H 0.810291 0.458950 0.477317 0.140 Uiso 1 1 calc R U . . .
C28 C 0.65840(11) 0.61277(5) 0.20340(9) 0.0241(3) Uani 1 1 d . . . . .
C29 C 0.69295(12) 0.58467(6) 0.16186(9) 0.0301(4) Uani 1 1 d . . . . .
C30 C 0.66248(15) 0.54261(6) 0.15769(10) 0.0362(4) Uani 1 1 d . . . . .
H30 H 0.675485 0.533228 0.212145 0.043 Uiso 1 1 calc R U . . .
C31 C 0.55407(15) 0.53862(5) 0.11461(11) 0.0355(4) Uani 1 1 d . . . . .
H31A H 0.518250 0.554978 0.139560 0.053 Uiso 1 1 calc R U . . .
H31B H 0.534657 0.511739 0.116338 0.053 Uiso 1 1 calc R U . . .
H31C H 0.539774 0.546583 0.060304 0.053 Uiso 1 1 calc R U . . .
C32 C 0.71586(19) 0.51594(7) 0.11818(12) 0.0514(6) Uani 1 1 d . . . . .
H32A H 0.699603 0.489118 0.124981 0.077 Uiso 1 1 calc R U . . .
H32B H 0.785778 0.519698 0.141797 0.077 Uiso 1 1 calc R U . . .
H32C H 0.696291 0.521978 0.062525 0.077 Uiso 1 1 calc R U . . .
C33 C 0.75077(13) 0.59715(6) 0.11871(10) 0.0372(4) Uani 1 1 d . . . . .
H33 H 0.778242 0.578604 0.093785 0.045 Uiso 1 1 calc R U . . .
C34 C 0.76887(13) 0.63544(7) 0.11141(11) 0.0400(5) Uani 1 1 d . . . . .
H34 H 0.810404 0.643074 0.083421 0.048 Uiso 1 1 calc R U . . .
C35 C 0.72665(13) 0.66287(6) 0.14482(10) 0.0346(4) Uani 1 1 d . . . . .
H35 H 0.735433 0.689373 0.136253 0.041 Uiso 1 1 calc R U . . .
C36 C 0.67112(11) 0.65218(5) 0.19109(9) 0.0263(3) Uani 1 1 d . . . . .
C37 C 0.62319(12) 0.68446(5) 0.22147(9) 0.0271(3) Uani 1 1 d . . . . .
H37 H 0.592243 0.672926 0.257834 0.033 Uiso 1 1 calc R U . . .
C38 C 0.69499(16) 0.71503(6) 0.26625(12) 0.0410(5) Uani 1 1 d . . . . .
H38A H 0.725038 0.727280 0.231367 0.062 Uiso 1 1 calc R U . . .
H38B H 0.745104 0.702926 0.309761 0.062 Uiso 1 1 calc R U . . .
H38C H 0.660884 0.734504 0.286331 0.062 Uiso 1 1 calc R U . . .
C39 C 0.54313(14) 0.70295(5) 0.15354(11) 0.0344(4) Uani 1 1 d . . . . .
H39A H 0.509063 0.722361 0.173802 0.052 Uiso 1 1 calc R U . . .
H39B H 0.497315 0.683088 0.125645 0.052 Uiso 1 1 calc R U . . .
H39C H 0.571981 0.715190 0.117864 0.052 Uiso 1 1 calc R U . . .
C40 C 0.7373(3) 0.85577(10) 0.1873(2) 0.1007(13) Uani 1 1 d . U . . .
H40A H 0.681554 0.872685 0.164452 0.151 Uiso 1 1 calc R U . . .
H40B H 0.795966 0.871349 0.207724 0.151 Uiso 1 1 calc R U . . .
H40C H 0.727269 0.840790 0.229626 0.151 Uiso 1 1 calc R U . . .
C41 C 0.7479(2) 0.82891(10) 0.12586(18) 0.0741(8) Uani 1 1 d . U . . .
H41A H 0.757178 0.844375 0.083137 0.089 Uiso 1 1 calc R U . . .
H41B H 0.687159 0.814162 0.104036 0.089 Uiso 1 1 calc R U . . .
C42 C 0.8310(2) 0.80090(10) 0.1547(3) 0.0924(11) Uani 1 1 d D U . . .
H42A H 0.890665 0.816638 0.172329 0.111 Uiso 0.490(19) 1 calc R U P A 1
H42B H 0.824435 0.788724 0.201930 0.111 Uiso 0.490(19) 1 calc R U P A 1
H42C H 0.823294 0.784683 0.197037 0.111 Uiso 0.510(19) 1 calc R U P A 2
H42D H 0.893358 0.814811 0.174561 0.111 Uiso 0.510(19) 1 calc R U P A 2
C43A C 0.8274(10) 0.7759(4) 0.0831(8) 0.105(3) Uani 0.510(19) 1 d D U P A 2
H43A H 0.837345 0.792727 0.042483 0.126 Uiso 0.510(19) 1 calc R U P A 2
H43B H 0.762306 0.764274 0.061628 0.126 Uiso 0.510(19) 1 calc R U P A 2
C43B C 0.8498(10) 0.7703(3) 0.1088(9) 0.101(3) Uani 0.490(19) 1 d D U P A 1
H43C H 0.864787 0.781323 0.063855 0.121 Uiso 0.490(19) 1 calc R U P A 1
H43D H 0.791273 0.754135 0.088384 0.121 Uiso 0.490(19) 1 calc R U P A 1
C44A C 0.9069(8) 0.7423(3) 0.1029(13) 0.113(4) Uani 0.510(19) 1 d D U P A 2
H44A H 0.898635 0.726741 0.056217 0.170 Uiso 0.510(19) 1 calc R U P A 2
H44B H 0.898795 0.725921 0.144225 0.170 Uiso 0.510(19) 1 calc R U P A 2
H44C H 0.971754 0.753637 0.120372 0.170 Uiso 0.510(19) 1 calc R U P A 2
C44B C 0.9365(10) 0.7447(4) 0.1577(13) 0.121(4) Uani 0.490(19) 1 d D U P A 1
H44D H 0.953995 0.726687 0.123121 0.182 Uiso 0.490(19) 1 calc R U P A 1
H44E H 0.917616 0.730345 0.196737 0.182 Uiso 0.490(19) 1 calc R U P A 1
H44F H 0.992067 0.761183 0.183763 0.182 Uiso 0.490(19) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C2 1.6892(17) . ?
Cl2 C3 1.6978(16) . ?
P1 P2 2.1795(5) . ?
P1 C1 1.7719(16) . ?
P2 O1 1.448(2) . ?
P2 O2 1.6534(7) . ?
P2 C28 1.8521(16) . ?
N1 C1 1.378(2) . ?
N1 C2 1.404(2) . ?
N1 C16 1.4537(19) . ?
N2 C1 1.3862(19) . ?
N2 C3 1.387(2) . ?
N2 C4 1.443(2) . ?
C2 C3 1.338(2) . ?
C4 C5 1.397(3) . ?
C4 C12 1.402(2) . ?
C5 C6 1.513(2) . ?
C5 C9 1.391(2) . ?
C6 H6 1.0000 . ?
C6 C7 1.526(3) . ?
C6 C8 1.517(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 C13 1.514(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.535(3) . ?
C13 C15 1.535(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(2) . ?
C16 C24 1.400(3) . ?
C17 C18 1.513(3) . ?
C17 C21 1.399(3) . ?
C18 H18 1.0000 . ?
C18 C19 1.535(3) . ?
C18 C20 1.538(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.374(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(2) . ?
C24 C25 1.518(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.524(4) . ?
C25 C27 1.529(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.425(2) . ?
C28 C36 1.410(2) . ?
C29 C30 1.523(3) . ?
C29 C33 1.399(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.528(3) . ?
C30 C32 1.535(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.372(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(2) . ?
C36 C37 1.520(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.528(2) . ?
C37 C39 1.537(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.502(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.511(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43A 1.552(11) . ?
C42 C43B 1.434(11) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.605(10) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.564(11) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 103.67(5) . . ?
O1 P2 P1 115.66(9) . . ?
O1 P2 O2 110.91(10) . . ?
O1 P2 C28 120.49(10) . . ?
O2 P2 P1 96.74(4) . . ?
O2 P2 C28 101.65(6) . . ?
C28 P2 P1 107.90(5) . . ?
P2 O2 P2 129.21(10) 2_655 . ?
C1 N1 C2 109.07(13) . . ?
C1 N1 C16 128.65(13) . . ?
C2 N1 C16 119.56(13) . . ?
C1 N2 C3 109.64(13) . . ?
C1 N2 C4 124.40(13) . . ?
C3 N2 C4 124.76(13) . . ?
N1 C1 P1 136.51(11) . . ?
N1 C1 N2 105.33(13) . . ?
N2 C1 P1 117.57(11) . . ?
N1 C2 Cl1 123.86(13) . . ?
C3 C2 Cl1 128.05(13) . . ?
C3 C2 N1 107.97(14) . . ?
N2 C3 Cl2 122.93(13) . . ?
C2 C3 Cl2 129.14(13) . . ?
C2 C3 N2 107.93(14) . . ?
C5 C4 N2 119.07(14) . . ?
C5 C4 C12 123.01(16) . . ?
C12 C4 N2 117.92(16) . . ?
C4 C5 C6 121.86(15) . . ?
C9 C5 C4 117.20(17) . . ?
C9 C5 C6 120.92(17) . . ?
C5 C6 H6 107.8 . . ?
C5 C6 C7 110.64(16) . . ?
C5 C6 C8 112.77(16) . . ?
C7 C6 H6 107.8 . . ?
C8 C6 H6 107.8 . . ?
C8 C6 C7 109.74(16) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9 119.5 . . ?
C10 C9 C5 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.56(19) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.20(19) . . ?
C12 C11 H11 119.4 . . ?
C4 C12 C13 123.30(17) . . ?
C11 C12 C4 117.04(19) . . ?
C11 C12 C13 119.64(18) . . ?
C12 C13 H13 108.1 . . ?
C12 C13 C14 110.86(18) . . ?
C12 C13 C15 111.5(2) . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C15 C13 C14 110.15(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 117.11(16) . . ?
C24 C16 N1 119.32(14) . . ?
C24 C16 C17 122.97(16) . . ?
C16 C17 C18 123.32(16) . . ?
C21 C17 C16 116.7(2) . . ?
C21 C17 C18 119.88(17) . . ?
C17 C18 H18 107.7 . . ?
C17 C18 C19 110.6(2) . . ?
C17 C18 C20 112.75(17) . . ?
C19 C18 H18 107.7 . . ?
C19 C18 C20 110.14(16) . . ?
C20 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 119.2 . . ?
C22 C21 C17 121.55(19) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.43(18) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(2) . . ?
C24 C23 H23 119.4 . . ?
C16 C24 C25 124.70(15) . . ?
C23 C24 C16 117.18(17) . . ?
C23 C24 C25 118.11(18) . . ?
C24 C25 H25 108.3 . . ?
C24 C25 C26 111.34(17) . . ?
C24 C25 C27 110.8(2) . . ?
C26 C25 H25 108.3 . . ?
C26 C25 C27 109.7(2) . . ?
C27 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P2 118.14(13) . . ?
C36 C28 P2 122.07(12) . . ?
C36 C28 C29 119.55(15) . . ?
C28 C29 C30 122.35(16) . . ?
C33 C29 C28 118.06(18) . . ?
C33 C29 C30 119.40(16) . . ?
C29 C30 H30 107.8 . . ?
C29 C30 C31 110.52(14) . . ?
C29 C30 C32 114.66(18) . . ?
C31 C30 H30 107.8 . . ?
C31 C30 C32 107.93(17) . . ?
C32 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 119.1 . . ?
C34 C33 C29 121.78(17) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.90(17) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.93(19) . . ?
C36 C35 H35 119.5 . . ?
C28 C36 C37 123.95(14) . . ?
C35 C36 C28 119.12(16) . . ?
C35 C36 C37 116.84(16) . . ?
C36 C37 H37 107.9 . . ?
C36 C37 C38 112.84(15) . . ?
C36 C37 C39 109.71(14) . . ?
C38 C37 H37 107.9 . . ?
C38 C37 C39 110.32(15) . . ?
C39 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C40 C41 C42 114.2(3) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C41 C42 H42A 106.3 . . ?
C41 C42 H42B 106.3 . . ?
C41 C42 H42C 110.6 . . ?
C41 C42 H42D 110.6 . . ?
C41 C42 C43A 105.5(6) . . ?
H42A C42 H42B 106.4 . . ?
H42C C42 H42D 108.8 . . ?
C43A C42 H42C 110.6 . . ?
C43A C42 H42D 110.6 . . ?
C43B C42 C41 124.2(7) . . ?
C43B C42 H42A 106.3 . . ?
C43B C42 H42B 106.3 . . ?
C42 C43A H43A 108.9 . . ?
C42 C43A H43B 108.9 . . ?
C42 C43A C44A 113.4(8) . . ?
H43A C43A H43B 107.7 . . ?
C44A C43A H43A 108.9 . . ?
C44A C43A H43B 108.9 . . ?
C42 C43B H43C 109.3 . . ?
C42 C43B H43D 109.3 . . ?
C42 C43B C44B 111.4(9) . . ?
H43C C43B H43D 108.0 . . ?
C44B C43B H43C 109.3 . . ?
C44B C43B H43D 109.3 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C2 C3 Cl2 -2.5(3) . . . . ?
Cl1 C2 C3 N2 176.62(13) . . . . ?
P1 P2 O2 P2 -132.95(2) . . . 2_655 ?
P1 P2 C28 C29 133.51(11) . . . . ?
P1 P2 C28 C36 -40.84(14) . . . . ?
P2 P1 C1 N1 34.30(17) . . . . ?
P2 P1 C1 N2 -156.07(10) . . . . ?
P2 C28 C29 C30 19.7(2) . . . . ?
P2 C28 C29 C33 -165.36(13) . . . . ?
P2 C28 C36 C35 167.34(13) . . . . ?
P2 C28 C36 C37 -16.3(2) . . . . ?
O1 P2 O2 P2 -12.16(9) . . . 2_655 ?
O1 P2 C28 C29 -2.40(18) . . . . ?
O1 P2 C28 C36 -176.75(15) . . . . ?
O2 P2 C28 C29 -125.38(12) . . . . ?
O2 P2 C28 C36 60.27(14) . . . . ?
N1 C2 C3 Cl2 -178.61(12) . . . . ?
N1 C2 C3 N2 0.55(18) . . . . ?
N1 C16 C17 C18 -6.2(2) . . . . ?
N1 C16 C17 C21 170.54(15) . . . . ?
N1 C16 C24 C23 -169.88(14) . . . . ?
N1 C16 C24 C25 9.3(2) . . . . ?
N2 C4 C5 C6 1.8(2) . . . . ?
N2 C4 C5 C9 -179.96(15) . . . . ?
N2 C4 C12 C11 178.64(16) . . . . ?
N2 C4 C12 C13 -2.6(2) . . . . ?
C1 N1 C2 Cl1 -175.20(12) . . . . ?
C1 N1 C2 C3 1.07(18) . . . . ?
C1 N1 C16 C17 70.3(2) . . . . ?
C1 N1 C16 C24 -118.32(18) . . . . ?
C1 N2 C3 Cl2 177.24(11) . . . . ?
C1 N2 C3 C2 -1.98(18) . . . . ?
C1 N2 C4 C5 91.83(18) . . . . ?
C1 N2 C4 C12 -88.18(19) . . . . ?
C2 N1 C1 P1 168.26(13) . . . . ?
C2 N1 C1 N2 -2.21(16) . . . . ?
C2 N1 C16 C17 -88.76(19) . . . . ?
C2 N1 C16 C24 82.56(19) . . . . ?
C3 N2 C1 P1 -170.05(10) . . . . ?
C3 N2 C1 N1 2.57(16) . . . . ?
C3 N2 C4 C5 -101.96(18) . . . . ?
C3 N2 C4 C12 78.0(2) . . . . ?
C4 N2 C1 P1 -2.05(19) . . . . ?
C4 N2 C1 N1 170.57(14) . . . . ?
C4 N2 C3 Cl2 9.3(2) . . . . ?
C4 N2 C3 C2 -169.93(15) . . . . ?
C4 C5 C6 C7 92.6(2) . . . . ?
C4 C5 C6 C8 -144.08(17) . . . . ?
C4 C5 C9 C10 1.0(3) . . . . ?
C4 C12 C13 C14 -115.9(2) . . . . ?
C4 C12 C13 C15 121.0(2) . . . . ?
C5 C4 C12 C11 -1.4(3) . . . . ?
C5 C4 C12 C13 177.38(16) . . . . ?
C5 C9 C10 C11 -0.7(3) . . . . ?
C6 C5 C9 C10 179.30(18) . . . . ?
C9 C5 C6 C7 -85.6(2) . . . . ?
C9 C5 C6 C8 37.7(2) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C4 1.7(3) . . . . ?
C10 C11 C12 C13 -177.1(2) . . . . ?
C11 C12 C13 C14 62.8(3) . . . . ?
C11 C12 C13 C15 -60.3(2) . . . . ?
C12 C4 C5 C6 -178.22(16) . . . . ?
C12 C4 C5 C9 0.1(2) . . . . ?
C16 N1 C1 P1 7.4(3) . . . . ?
C16 N1 C1 N2 -163.06(15) . . . . ?
C16 N1 C2 Cl1 -12.3(2) . . . . ?
C16 N1 C2 C3 163.94(14) . . . . ?
C16 C17 C18 C19 97.2(2) . . . . ?
C16 C17 C18 C20 -139.00(18) . . . . ?
C16 C17 C21 C22 -0.5(3) . . . . ?
C16 C24 C25 C26 121.5(2) . . . . ?
C16 C24 C25 C27 -116.2(2) . . . . ?
C17 C16 C24 C23 0.9(2) . . . . ?
C17 C16 C24 C25 -179.88(17) . . . . ?
C17 C21 C22 C23 1.0(3) . . . . ?
C18 C17 C21 C22 176.33(18) . . . . ?
C21 C17 C18 C19 -79.5(2) . . . . ?
C21 C17 C18 C20 44.4(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C16 -0.4(3) . . . . ?
C22 C23 C24 C25 -179.71(18) . . . . ?
C23 C24 C25 C26 -59.3(3) . . . . ?
C23 C24 C25 C27 63.0(2) . . . . ?
C24 C16 C17 C18 -177.18(16) . . . . ?
C24 C16 C17 C21 -0.4(2) . . . . ?
C28 P2 O2 P2 117.15(6) . . . 2_655 ?
C28 C29 C30 C31 64.3(2) . . . . ?
C28 C29 C30 C32 -173.45(16) . . . . ?
C28 C29 C33 C34 -4.5(3) . . . . ?
C28 C36 C37 C38 128.66(17) . . . . ?
C28 C36 C37 C39 -107.89(18) . . . . ?
C29 C28 C36 C35 -6.9(2) . . . . ?
C29 C28 C36 C37 169.46(15) . . . . ?
C29 C33 C34 C35 -2.4(3) . . . . ?
C30 C29 C33 C34 170.53(17) . . . . ?
C33 C29 C30 C31 -110.53(18) . . . . ?
C33 C29 C30 C32 11.7(2) . . . . ?
C33 C34 C35 C36 4.8(3) . . . . ?
C34 C35 C36 C28 -0.1(3) . . . . ?
C34 C35 C36 C37 -176.71(16) . . . . ?
C35 C36 C37 C38 -54.9(2) . . . . ?
C35 C36 C37 C39 68.58(19) . . . . ?
C36 C28 C29 C30 -165.77(15) . . . . ?
C36 C28 C29 C33 9.1(2) . . . . ?
C40 C41 C42 C43A 179.0(7) . . . . ?
C40 C41 C42 C43B 173.9(8) . . . . ?
C41 C42 C43A C44A -176.5(8) . . . . ?
C41 C42 C43B C44B -175.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.755
_oxdiff_exptl_absorpt_empirical_full_min 0.876
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jjw1573
_database_code_depnum_ccdc_archive 'CCDC 2351435'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H102 Cl4 N4 P8, C6 H5 F'
_chemical_formula_sum            'C84 H107 Cl4 F N4 P8'
_chemical_formula_weight         1581.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C84H102Cl4FN4P8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.39630(10)
_cell_length_b                   24.84720(10)
_cell_length_c                   15.60040(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.9330(10)
_cell_angle_gamma                90
_cell_volume                     8617.92(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37223
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3290
_cell_measurement_theta_min      2.6560
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    3.008
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -1 5 0.0507
-5 -2 -5 0.0540
5 2 0 0.0424
0 1 0 0.0114
0 -1 0 0.0188

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0038 -0.9954 5.0099 -0.1936 0.5038 0.0664
-4.9937 -2.0063 -4.9991 0.1108 -0.3248 0.5534
4.9986 2.0008 -0.0062 0.0282 -0.1080 -0.3504
-0.0002 0.9995 -0.0004 -0.0534 -0.0257 -0.0183
0.0002 -0.9995 0.0004 0.0534 0.0257 0.0183

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            89080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.872
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00   7.00   0.50    6.00    --  -38.50 102.00-102.00  174
  2  ω     22.00  47.00   0.50    6.00    --   42.50-102.00 154.00   50
  3  ω     73.00 108.00   0.50   24.00    --  111.00-102.00 154.00   70
  4  ω    121.00 176.00   0.50   24.00    --  111.00 102.00-102.00  110
  5  ω   -108.00 -25.00   0.50    6.00    --  -38.50 -38.00-180.00  166
  6  ω   -111.00 -18.00   0.50    6.00    --  -38.50 -38.00  90.00  186
  7  ω     40.00  97.00   0.50    6.00    --   42.50-125.00  90.00  114
  8  ω     24.00 112.00   0.50    6.00    --   42.50  57.00  30.00  176
  9  ω     31.00 107.00   0.50   24.00    --  111.00 -94.00  60.00  152
 10  ω     82.00 174.00   0.50   24.00    --  111.00  15.00 -90.00  184
 11  ω     64.00  91.00   0.50   24.00    --  111.00 -77.00 -60.00   54
 12  ω     33.00 107.00   0.50   24.00    --  111.00 -94.00 -90.00  148
 13  ω    130.00 157.00   0.50   24.00    --  111.00  77.00-150.00   54
 14  ω    115.00 174.00   0.50   24.00    --  111.00  45.00-180.00  118
 15  ω     79.00 112.00   0.50   24.00    --  111.00-125.00 -90.00   66
 16  ω    102.00 147.00   0.50   24.00    --  111.00 125.00-150.00   90
 17  ω     48.00 108.00   0.50   24.00    --  111.00-125.00 150.00  120
 18  ω     97.00 173.00   0.50   24.00    --  111.00 125.00 -60.00  152
 19  ω     41.00 111.00   0.50   24.00    --  111.00-125.00  60.00  140
 20  ω     72.00 107.00   0.50   24.00    --  111.00 -94.00-150.00   70
 21  ω     39.00  66.00   0.50   24.00    --  111.00 -94.00   0.00   54
 22  ω     82.00 107.00   0.50   24.00    --  111.00 -94.00   0.00   50
 23  ω     30.00  71.00   0.50   24.00    --  111.00 -94.00  90.00   82
 24  ω    114.00 154.00   0.50   24.00    --  111.00 125.00 -90.00   80
 25  ω     87.00 159.00   0.50   24.00    --  111.00  30.00 -30.00  144
 26  ω     51.00 104.00   0.50   24.00    --  111.00 -94.00 -60.00  106
 27  ω     42.00 135.00   0.50   24.00    --  111.00 -45.00 150.00  186
 28  ω     61.00  88.00   0.50   24.00    --  111.00-125.00   0.00   54
 29  ω     43.00  91.00   0.50   24.00    --  111.00 -30.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0269709000
_diffrn_orient_matrix_UB_12      -0.0533878000
_diffrn_orient_matrix_UB_13      -0.0276881000
_diffrn_orient_matrix_UB_21      -0.0112141000
_diffrn_orient_matrix_UB_22      -0.0256973000
_diffrn_orient_matrix_UB_23      0.0864900000
_diffrn_orient_matrix_UB_31      -0.0628263000
_diffrn_orient_matrix_UB_32      -0.0183117000
_diffrn_orient_matrix_UB_33      -0.0405889000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15764
_reflns_number_total             18007
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         18007
_refine_ls_number_restraints     547
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+8.2239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C80A-C79A \\sim C79A-C84A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1A \\sim F1B \\sim F1C \\sim C79C \\sim C80C \\sim C81C \\sim C82C \\sim C83C
\\sim C84C \\sim C79A \\sim C79B \\sim C80A \\sim C80B \\sim C81A \\sim C81B
\\sim C82A \\sim C82B \\sim C83A \\sim C83B \\sim C84A \\sim C84B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: F1A(0.33) F1B(0.33) C79B(0.33) C80B(0.33) H2A(0.33) C81B(0.33)
 H9A(0.33) C82B(0.33) H10A(0.33) C83B(0.33) H11A(0.33) C84B(0.33) H12A(0.33)
 F1C(0.34) C79C(0.34) C80C(0.34) H18(0.34) C81C(0.34) H17(0.34) C82C(0.34)
 H16(0.34) C83C(0.34) H15(0.34) C84C(0.34) H14(0.34) C79A(0.33) C80A(0.33)
 H4A(0.33) C81A(0.33) H5A(0.33) C82A(0.33) H6A(0.33) C83A(0.33) H7A(0.33)
 C84A(0.33) H8A(0.33)
5.a Free rotating group:
 F1B(C79B,C80B,C81B,C82B,C83B,C84B), F1C(C79C,C80C,C81C,C82C,C83C,C84C)
5.b Ternary CH refined with riding coordinates:
 C4(H00X), C11(H3), C18(H2), C25(H01K), C30(H01F), C37(H01G), C42(H012),
 C49(H01B), C55(H016), C62(H020), C69(H014), C76(H1)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H01P), C8(H5), C9(H01R), C21(H01W), C22(H022), C23(H01L), C33(H01Z),
 C34(H01), C35(H01Q), C45(H01X), C46(H024), C47(H01S), C58(H023), C59(H027),
 C60(H021), C72(H013), C73(H01A), C74(H00Z), C80B(H2A), C81B(H9A), C82B(H10A),
 C83B(H11A), C84B(H12A), C80C(H18), C81C(H17), C82C(H16), C83C(H15), C84C(H14),
 C80A(H4A), C81A(H5A), C82A(H6A), C83A(H7A), C84A(H8A)
5.d Idealised Me refined as rotating group:
 C5(H01C,H01D,H01E), C6(H02D,H02E,H02F), C12(H02S,H02T,H02U), C13(H12,HV,HW),
 C19(H7,HL,HM), C20(H02P,H02Q,H02R), C26(H11,HT,HU), C27(H02J,H02K,H02L),
 C31(H4,HB,HC), C32(H6,HD,HE), C38(H02Z,HH,HI), C39(H02,HJ,HK), C43(H01T,H01U,
 H01V), C44(H01H,H01I,H01J), C50(H02A,H02B,H02C), C51(H02V,H02W,H02X), C56(H02G,
 H02H,H02I), C57(H02Y,HF,HG), C63(H10,HR,HS), C64(H9,HP,HQ), C70(H,H01Y,HA),
 C71(H01M,H01N,H01O), C77(H8,HN,HO), C78(H02M,H02N,H02O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.46557(2) 0.57526(2) 0.45697(4) 0.03055(12) Uani 1 1 d . . . . .
Cl2 Cl 0.40337(2) 0.69160(2) 0.35693(4) 0.03368(12) Uani 1 1 d . . . . .
Cl3 Cl 1.04772(3) 0.41137(2) 0.06480(4) 0.03473(13) Uani 1 1 d . . . . .
Cl4 Cl 1.12681(2) 0.32339(2) 0.21377(4) 0.02979(11) Uani 1 1 d . . . . .
P1 P 0.61245(3) 0.66004(2) 0.22329(4) 0.03186(13) Uani 1 1 d . . . . .
P2 P 0.65943(2) 0.58525(2) 0.20458(4) 0.02616(12) Uani 1 1 d . . . . .
P3 P 0.73902(2) 0.57242(2) 0.30548(4) 0.02789(12) Uani 1 1 d . . . . .
P4 P 0.79009(3) 0.52393(2) 0.21829(4) 0.03060(13) Uani 1 1 d . . . . .
P5 P 0.72855(3) 0.48418(2) 0.29500(4) 0.03056(13) Uani 1 1 d . . . . .
P6 P 0.82522(3) 0.48557(2) 0.34274(4) 0.02811(12) Uani 1 1 d . . . . .
P7 P 0.83657(2) 0.40139(2) 0.29235(3) 0.02303(11) Uani 1 1 d . . . . .
P8 P 0.92350(2) 0.37123(2) 0.35002(4) 0.02719(12) Uani 1 1 d . . . . .
N1 N 0.54393(7) 0.60206(7) 0.34311(12) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.50498(8) 0.67564(7) 0.28295(12) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.97233(8) 0.39688(7) 0.18731(11) 0.0230(3) Uani 1 1 d . . . . .
N4 N 1.02408(8) 0.34448(7) 0.28163(11) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.55377(9) 0.64142(9) 0.28403(14) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.58539(9) 0.56156(9) 0.38093(14) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.57949(10) 0.50910(9) 0.34920(15) 0.0283(4) Uani 1 1 d . . . . .
C4 C 0.53554(11) 0.49457(9) 0.27062(17) 0.0344(5) Uani 1 1 d . . . . .
H00X H 0.524589 0.528353 0.237569 0.041 Uiso 1 1 calc R U . . .
C5 C 0.56191(12) 0.45528(11) 0.21066(19) 0.0401(6) Uani 1 1 d . . . . .
H01C H 0.567964 0.420238 0.239232 0.060 Uiso 1 1 calc R U . . .
H01D H 0.600594 0.469006 0.196641 0.060 Uiso 1 1 calc R U . . .
H01E H 0.534188 0.451248 0.157439 0.060 Uiso 1 1 calc R U . . .
C6 C 0.47782(13) 0.47084(14) 0.2997(2) 0.0562(9) Uani 1 1 d . . . . .
H02D H 0.449251 0.462406 0.248786 0.084 Uiso 1 1 calc R U . . .
H02E H 0.459778 0.497099 0.335727 0.084 Uiso 1 1 calc R U . . .
H02F H 0.487640 0.437905 0.332946 0.084 Uiso 1 1 calc R U . . .
C7 C 0.61462(11) 0.46981(10) 0.39481(18) 0.0378(6) Uani 1 1 d . . . . .
H01P H 0.611272 0.433349 0.376519 0.045 Uiso 1 1 calc R U . . .
C8 C 0.65452(11) 0.48347(12) 0.46680(18) 0.0428(6) Uani 1 1 d . . . . .
H5 H 0.678340 0.456222 0.496842 0.051 Uiso 1 1 calc R U . . .
C9 C 0.66000(11) 0.53572(13) 0.49511(17) 0.0426(6) Uani 1 1 d . . . . .
H01R H 0.688472 0.544336 0.543333 0.051 Uiso 1 1 calc R U . . .
C10 C 0.62435(10) 0.57631(11) 0.45402(16) 0.0345(5) Uani 1 1 d . . . . .
C11 C 0.62710(11) 0.63326(13) 0.49022(19) 0.0463(7) Uani 1 1 d . . . . .
H3 H 0.589382 0.651945 0.465412 0.056 Uiso 1 1 calc R U . . .
C12 C 0.67893(17) 0.66553(13) 0.4648(2) 0.0578(8) Uani 1 1 d . . . . .
H02S H 0.716870 0.648367 0.487996 0.087 Uiso 1 1 calc R U . . .
H02T H 0.677411 0.702054 0.488175 0.087 Uiso 1 1 calc R U . . .
H02U H 0.676319 0.667222 0.401712 0.087 Uiso 1 1 calc R U . . .
C13 C 0.6282(2) 0.6339(2) 0.5876(3) 0.0960(18) Uani 1 1 d . . . . .
H12 H 0.597681 0.609016 0.604319 0.144 Uiso 1 1 calc R U . . .
HV H 0.619584 0.670362 0.606604 0.144 Uiso 1 1 calc R U . . .
HW H 0.668006 0.622706 0.614680 0.144 Uiso 1 1 calc R U . . .
C14 C 0.49096(9) 0.61326(9) 0.37891(14) 0.0246(4) Uani 1 1 d . . . . .
C15 C 0.46734(9) 0.65845(9) 0.34170(14) 0.0259(4) Uani 1 1 d . . . . .
C16 C 0.49290(10) 0.72022(9) 0.22477(15) 0.0284(4) Uani 1 1 d . . . . .
C17 C 0.51972(11) 0.76982(10) 0.24807(18) 0.0364(5) Uani 1 1 d . . . . .
C18 C 0.55981(13) 0.77774(11) 0.3326(2) 0.0451(6) Uani 1 1 d . . . . .
H2 H 0.572529 0.741372 0.355438 0.054 Uiso 1 1 calc R U . . .
C19 C 0.61656(16) 0.80978(15) 0.3217(3) 0.0621(9) Uani 1 1 d . . . . .
H7 H 0.637856 0.792597 0.277674 0.093 Uiso 1 1 calc R U . . .
HL H 0.642779 0.810709 0.376720 0.093 Uiso 1 1 calc R U . . .
HM H 0.605487 0.846591 0.303680 0.093 Uiso 1 1 calc R U . . .
C20 C 0.52488(17) 0.80486(14) 0.3988(2) 0.0575(8) Uani 1 1 d . . . . .
H02P H 0.512382 0.840903 0.378423 0.086 Uiso 1 1 calc R U . . .
H02Q H 0.550593 0.807753 0.454110 0.086 Uiso 1 1 calc R U . . .
H02R H 0.489245 0.783338 0.406502 0.086 Uiso 1 1 calc R U . . .
C21 C 0.50618(14) 0.81207(11) 0.1903(2) 0.0478(7) Uani 1 1 d . . . . .
H01W H 0.522662 0.846695 0.203859 0.057 Uiso 1 1 calc R U . . .
C22 C 0.46928(14) 0.80467(12) 0.1136(2) 0.0501(7) Uani 1 1 d . . . . .
H022 H 0.461329 0.833997 0.074885 0.060 Uiso 1 1 calc R U . . .
C23 C 0.44393(12) 0.75516(12) 0.09291(18) 0.0426(6) Uani 1 1 d . . . . .
H01L H 0.418929 0.750774 0.039687 0.051 Uiso 1 1 calc R U . . .
C24 C 0.45425(10) 0.71139(10) 0.14854(16) 0.0327(5) Uani 1 1 d . . . . .
C25 C 0.42507(11) 0.65723(11) 0.12738(17) 0.0380(5) Uani 1 1 d . . . . .
H01K H 0.425056 0.637400 0.183156 0.046 Uiso 1 1 calc R U . . .
C26 C 0.46091(15) 0.62401(14) 0.0711(3) 0.0714(12) Uani 1 1 d . . . . .
H11 H 0.457112 0.639443 0.012877 0.107 Uiso 1 1 calc R U . . .
HT H 0.445623 0.587021 0.068191 0.107 Uiso 1 1 calc R U . . .
HU H 0.503317 0.623955 0.095575 0.107 Uiso 1 1 calc R U . . .
C27 C 0.35982(13) 0.66272(15) 0.0881(2) 0.0569(8) Uani 1 1 d . . . . .
H02J H 0.338141 0.685440 0.125336 0.085 Uiso 1 1 calc R U . . .
H02K H 0.341098 0.627037 0.082805 0.085 Uiso 1 1 calc R U . . .
H02L H 0.358191 0.679217 0.030788 0.085 Uiso 1 1 calc R U . . .
C28 C 0.69838(9) 0.60918(9) 0.11256(14) 0.0266(4) Uani 1 1 d . . . . .
C29 C 0.74064(10) 0.65168(10) 0.11755(16) 0.0308(5) Uani 1 1 d . . . . .
C30 C 0.75717(10) 0.68627(10) 0.19782(17) 0.0343(5) Uani 1 1 d . . . . .
H01F H 0.733744 0.672793 0.244089 0.041 Uiso 1 1 calc R U . . .
C31 C 0.82436(11) 0.68175(11) 0.2314(2) 0.0438(6) Uani 1 1 d . . . . .
H4 H 0.835426 0.643713 0.238574 0.066 Uiso 1 1 calc R U . . .
HB H 0.832286 0.700196 0.287123 0.066 Uiso 1 1 calc R U . . .
HC H 0.848211 0.698447 0.189881 0.066 Uiso 1 1 calc R U . . .
C32 C 0.73990(12) 0.74550(11) 0.1802(2) 0.0442(6) Uani 1 1 d . . . . .
H6 H 0.764412 0.760429 0.137952 0.066 Uiso 1 1 calc R U . . .
HD H 0.747033 0.766030 0.234088 0.066 Uiso 1 1 calc R U . . .
HE H 0.697265 0.747773 0.157294 0.066 Uiso 1 1 calc R U . . .
C33 C 0.76988(11) 0.66351(11) 0.04557(19) 0.0405(6) Uani 1 1 d . . . . .
H01Z H 0.798354 0.691995 0.048596 0.049 Uiso 1 1 calc R U . . .
C34 C 0.75796(13) 0.63440(13) -0.02969(19) 0.0457(6) Uani 1 1 d . . . . .
H01 H 0.778453 0.642746 -0.077900 0.055 Uiso 1 1 calc R U . . .
C35 C 0.71655(12) 0.59335(12) -0.03536(17) 0.0412(6) Uani 1 1 d . . . . .
H01Q H 0.708569 0.573694 -0.087720 0.049 Uiso 1 1 calc R U . . .
C36 C 0.68614(10) 0.58012(10) 0.03442(16) 0.0318(5) Uani 1 1 d . . . . .
C37 C 0.64115(12) 0.53385(10) 0.02376(17) 0.0390(5) Uani 1 1 d . . . . .
H01G H 0.619557 0.533641 0.076251 0.047 Uiso 1 1 calc R U . . .
C38 C 0.67230(16) 0.47993(13) 0.0205(3) 0.0629(10) Uani 1 1 d . . . . .
H02Z H 0.642577 0.450992 0.020626 0.094 Uiso 1 1 calc R U . . .
HH H 0.702585 0.476210 0.070982 0.094 Uiso 1 1 calc R U . . .
HI H 0.691883 0.477693 -0.032288 0.094 Uiso 1 1 calc R U . . .
C39 C 0.59353(16) 0.54107(14) -0.0543(3) 0.0654(10) Uani 1 1 d . . . . .
H02 H 0.612421 0.537572 -0.107534 0.098 Uiso 1 1 calc R U . . .
HJ H 0.575267 0.576818 -0.052228 0.098 Uiso 1 1 calc R U . . .
HK H 0.562391 0.513454 -0.053243 0.098 Uiso 1 1 calc R U . . .
C40 C 0.78961(9) 0.36682(8) 0.36778(15) 0.0252(4) Uani 1 1 d . . . . .
C41 C 0.79445(10) 0.37568(9) 0.45806(15) 0.0289(4) Uani 1 1 d . . . . .
C42 C 0.84500(10) 0.40739(9) 0.50950(15) 0.0297(5) Uani 1 1 d . . . . .
H012 H 0.870501 0.423496 0.467773 0.036 Uiso 1 1 calc R U . . .
C43 C 0.88431(12) 0.36952(12) 0.56903(18) 0.0432(6) Uani 1 1 d . . . . .
H01T H 0.919616 0.389092 0.596181 0.065 Uiso 1 1 calc R U . . .
H01U H 0.897392 0.339365 0.535344 0.065 Uiso 1 1 calc R U . . .
H01V H 0.861185 0.355755 0.613800 0.065 Uiso 1 1 calc R U . . .
C44 C 0.82128(12) 0.45336(11) 0.56184(17) 0.0379(5) Uani 1 1 d . . . . .
H01H H 0.797455 0.438362 0.604862 0.057 Uiso 1 1 calc R U . . .
H01I H 0.795981 0.477298 0.522918 0.057 Uiso 1 1 calc R U . . .
H01J H 0.855250 0.473740 0.591126 0.057 Uiso 1 1 calc R U . . .
C45 C 0.75183(12) 0.35281(11) 0.50539(17) 0.0396(6) Uani 1 1 d . . . . .
H01X H 0.754867 0.358813 0.565897 0.047 Uiso 1 1 calc R U . . .
C46 C 0.70547(13) 0.32172(13) 0.4661(2) 0.0480(7) Uani 1 1 d . . . . .
H024 H 0.676197 0.307383 0.499012 0.058 Uiso 1 1 calc R U . . .
C47 C 0.70170(12) 0.31151(11) 0.37898(19) 0.0407(6) Uani 1 1 d . . . . .
H01S H 0.670020 0.289514 0.352449 0.049 Uiso 1 1 calc R U . . .
C48 C 0.74349(10) 0.33280(9) 0.32882(16) 0.0319(5) Uani 1 1 d . . . . .
C49 C 0.73671(11) 0.31742(11) 0.23368(17) 0.0374(5) Uani 1 1 d . . . . .
H01B H 0.770152 0.335020 0.207035 0.045 Uiso 1 1 calc R U . . .
C50 C 0.74301(13) 0.25651(12) 0.2231(2) 0.0487(7) Uani 1 1 d . . . . .
H02A H 0.781785 0.244666 0.252974 0.073 Uiso 1 1 calc R U . . .
H02B H 0.740937 0.247669 0.161564 0.073 Uiso 1 1 calc R U . . .
H02C H 0.710350 0.238198 0.247891 0.073 Uiso 1 1 calc R U . . .
C51 C 0.67766(15) 0.33730(14) 0.1857(2) 0.0539(7) Uani 1 1 d . . . . .
H02V H 0.643999 0.321461 0.211655 0.081 Uiso 1 1 calc R U . . .
H02W H 0.675137 0.326629 0.124931 0.081 Uiso 1 1 calc R U . . .
H02X H 0.675810 0.376611 0.189738 0.081 Uiso 1 1 calc R U . . .
C52 C 0.97066(9) 0.37235(8) 0.26656(13) 0.0221(4) Uani 1 1 d . . . . .
C53 C 0.93095(10) 0.43478(9) 0.14217(14) 0.0283(4) Uani 1 1 d . . . . .
C54 C 0.94543(11) 0.48946(10) 0.15176(17) 0.0344(5) Uani 1 1 d . . . . .
C55 C 0.99796(12) 0.50947(9) 0.21315(19) 0.0384(6) Uani 1 1 d . . . . .
H016 H 1.026239 0.478544 0.225732 0.046 Uiso 1 1 calc R U . . .
C56 C 0.97721(15) 0.52693(14) 0.2989(2) 0.0590(9) Uani 1 1 d . . . . .
H02G H 0.947475 0.555843 0.288326 0.089 Uiso 1 1 calc R U . . .
H02H H 1.011843 0.539915 0.337755 0.089 Uiso 1 1 calc R U . . .
H02I H 0.959032 0.496197 0.325360 0.089 Uiso 1 1 calc R U . . .
C57 C 1.03262(16) 0.55424(12) 0.1739(3) 0.0621(9) Uani 1 1 d . . . . .
H02Y H 1.045144 0.541841 0.119165 0.093 Uiso 1 1 calc R U . . .
HF H 1.068234 0.563682 0.213888 0.093 Uiso 1 1 calc R U . . .
HG H 1.006731 0.585940 0.163431 0.093 Uiso 1 1 calc R U . . .
C58 C 0.90761(13) 0.52540(12) 0.1011(2) 0.0479(7) Uani 1 1 d . . . . .
H023 H 0.914725 0.563019 0.106327 0.057 Uiso 1 1 calc R U . . .
C59 C 0.86031(14) 0.50680(16) 0.0439(2) 0.0593(10) Uani 1 1 d . . . . .
H027 H 0.835868 0.531749 0.009400 0.071 Uiso 1 1 calc R U . . .
C60 C 0.84805(12) 0.45271(16) 0.03610(18) 0.0521(8) Uani 1 1 d . . . . .
H021 H 0.815201 0.440922 -0.003715 0.063 Uiso 1 1 calc R U . . .
C61 C 0.88272(11) 0.41495(12) 0.08524(15) 0.0375(6) Uani 1 1 d . . . . .
C62 C 0.86919(12) 0.35520(13) 0.07681(18) 0.0459(7) Uani 1 1 d . . . . .
H020 H 0.875121 0.339460 0.136224 0.055 Uiso 1 1 calc R U . . .
C63 C 0.91196(16) 0.32592(17) 0.0231(3) 0.0690(11) Uani 1 1 d . . . . .
H10 H 0.910328 0.342940 -0.033779 0.104 Uiso 1 1 calc R U . . .
HR H 0.899852 0.288122 0.016148 0.104 Uiso 1 1 calc R U . . .
HS H 0.953082 0.327958 0.052633 0.104 Uiso 1 1 calc R U . . .
C64 C 0.80356(15) 0.3438(2) 0.0387(2) 0.0700(11) Uani 1 1 d . . . . .
H9 H 0.776382 0.366959 0.066968 0.105 Uiso 1 1 calc R U . . .
HP H 0.793930 0.305997 0.048322 0.105 Uiso 1 1 calc R U . . .
HQ H 0.798696 0.351300 -0.023451 0.105 Uiso 1 1 calc R U . . .
C65 C 1.02712(9) 0.38491(8) 0.15669(14) 0.0249(4) Uani 1 1 d . . . . .
C66 C 1.05815(9) 0.35240(8) 0.21468(14) 0.0233(4) Uani 1 1 d . . . . .
C67 C 1.03877(9) 0.30665(8) 0.35139(13) 0.0223(4) Uani 1 1 d . . . . .
C68 C 1.01760(9) 0.25395(9) 0.33851(14) 0.0260(4) Uani 1 1 d . . . . .
C69 C 0.97821(11) 0.23710(9) 0.25733(16) 0.0317(5) Uani 1 1 d . . . . .
H014 H 0.967535 0.270271 0.222514 0.038 Uiso 1 1 calc R U . . .
C70 C 0.91944(12) 0.21146(12) 0.2784(2) 0.0441(6) Uani 1 1 d . . . . .
H H 0.900202 0.235271 0.317001 0.066 Uiso 1 1 calc R U . . .
H01Y H 0.928185 0.176686 0.306816 0.066 Uiso 1 1 calc R U . . .
HA H 0.892356 0.206045 0.224914 0.066 Uiso 1 1 calc R U . . .
C71 C 1.01236(12) 0.19960(12) 0.20287(18) 0.0407(6) Uani 1 1 d . . . . .
H01M H 1.024836 0.167278 0.236336 0.061 Uiso 1 1 calc R U . . .
H01N H 1.047987 0.218150 0.186780 0.061 Uiso 1 1 calc R U . . .
H01O H 0.986176 0.189299 0.150531 0.061 Uiso 1 1 calc R U . . .
C72 C 1.03412(11) 0.21721(9) 0.40480(16) 0.0329(5) Uani 1 1 d . . . . .
H013 H 1.020853 0.180953 0.398557 0.040 Uiso 1 1 calc R U . . .
C73 C 1.06963(11) 0.23286(11) 0.47964(16) 0.0373(5) Uani 1 1 d . . . . .
H01A H 1.080676 0.207206 0.523875 0.045 Uiso 1 1 calc R U . . .
C74 C 1.08904(11) 0.28541(11) 0.49035(15) 0.0360(5) Uani 1 1 d . . . . .
H00Z H 1.113146 0.295572 0.542135 0.043 Uiso 1 1 calc R U . . .
C75 C 1.07376(10) 0.32385(9) 0.42616(15) 0.0284(4) Uani 1 1 d . . . . .
C76 C 1.09485(12) 0.38179(10) 0.43940(18) 0.0393(6) Uani 1 1 d . . . . .
H1 H 1.080612 0.402516 0.385866 0.047 Uiso 1 1 calc R U . . .
C77 C 1.06797(14) 0.40765(14) 0.5149(2) 0.0585(9) Uani 1 1 d . . . . .
H8 H 1.082008 0.388325 0.568263 0.088 Uiso 1 1 calc R U . . .
HN H 1.023982 0.405859 0.504309 0.088 Uiso 1 1 calc R U . . .
HO H 1.080665 0.445361 0.520415 0.088 Uiso 1 1 calc R U . . .
C78 C 1.16353(13) 0.38457(13) 0.4536(2) 0.0513(7) Uani 1 1 d . . . . .
H02M H 1.176318 0.422308 0.456941 0.077 Uiso 1 1 calc R U . . .
H02N H 1.179971 0.366977 0.405326 0.077 Uiso 1 1 calc R U . . .
H02O H 1.178328 0.366205 0.507590 0.077 Uiso 1 1 calc R U . . .
F1A F 0.7896(4) 0.5582(4) 0.7724(6) 0.0899(18) Uani 0.33 1 d . U P A 1
F1B F 0.8222(4) 0.5351(3) 0.7981(6) 0.0994(18) Uani 0.33 1 d G U P B 2
C79B C 0.7812(3) 0.4950(2) 0.7784(4) 0.0619(17) Uani 0.33 1 d G U P B 2
C80B C 0.7978(3) 0.4430(3) 0.8010(6) 0.0555(19) Uani 0.33 1 d G U P B 2
H2A H 0.836659 0.435126 0.829688 0.067 Uiso 0.33 1 calc R U P B 2
C81B C 0.7558(4) 0.4024(2) 0.7804(7) 0.057(2) Uani 0.33 1 d G U P B 2
H9A H 0.765962 0.366163 0.794862 0.068 Uiso 0.33 1 calc R U P B 2
C82B C 0.6991(4) 0.4146(4) 0.7388(5) 0.0608(19) Uani 0.33 1 d G U P B 2
H10A H 0.670549 0.386674 0.725046 0.073 Uiso 0.33 1 calc R U P B 2
C83B C 0.6840(3) 0.4675(4) 0.7173(5) 0.0634(19) Uani 0.33 1 d G U P B 2
H11A H 0.645080 0.475624 0.689080 0.076 Uiso 0.33 1 calc R U P B 2
C84B C 0.7255(3) 0.5085(3) 0.7369(5) 0.0667(18) Uani 0.33 1 d G U P B 2
H12A H 0.715787 0.544828 0.722138 0.080 Uiso 0.33 1 calc R U P B 2
F1C F 0.7562(4) 0.5689(3) 0.7515(5) 0.0955(19) Uani 0.34 1 d G U P C 3
C79C C 0.7476(3) 0.5146(3) 0.7549(4) 0.0621(17) Uani 0.34 1 d G U P C 3
C80C C 0.7938(3) 0.4833(3) 0.7938(5) 0.0617(18) Uani 0.34 1 d G U P C 3
H18 H 0.830781 0.498911 0.817795 0.074 Uiso 0.34 1 calc R U P C 3
C81C C 0.7847(4) 0.4281(3) 0.7967(6) 0.0549(17) Uani 0.34 1 d G U P C 3
H17 H 0.815880 0.405354 0.822714 0.066 Uiso 0.34 1 calc R U P C 3
C82C C 0.7302(5) 0.4059(3) 0.7618(7) 0.0574(19) Uani 0.34 1 d G U P C 3
H16 H 0.724215 0.368068 0.764194 0.069 Uiso 0.34 1 calc R U P C 3
C83C C 0.6846(4) 0.4388(3) 0.7235(9) 0.0518(17) Uani 0.34 1 d G U P C 3
H15 H 0.647377 0.423465 0.699905 0.062 Uiso 0.34 1 calc R U P C 3
C84C C 0.6930(3) 0.4941(3) 0.7194(7) 0.0460(18) Uani 0.34 1 d G U P C 3
H14 H 0.662141 0.516954 0.693036 0.055 Uiso 0.34 1 calc R U P C 3
C79A C 0.7610(5) 0.5009(5) 0.7681(7) 0.0549(15) Uani 0.33 1 d D U P A 1
C80A C 0.7935(6) 0.4609(6) 0.7983(9) 0.0553(18) Uani 0.33 1 d D U P A 1
H4A H 0.831994 0.469115 0.827878 0.066 Uiso 0.33 1 calc R U P A 1
C81A C 0.7766(5) 0.4025(6) 0.7914(8) 0.0527(18) Uani 0.33 1 d . U P A 1
H5A H 0.802545 0.374195 0.813518 0.063 Uiso 0.33 1 calc R U P A 1
C82A C 0.7174(5) 0.3939(4) 0.7482(8) 0.0477(17) Uani 0.33 1 d . U P A 1
H6A H 0.702496 0.358306 0.738366 0.057 Uiso 0.33 1 calc R U P A 1
C83A C 0.6813(6) 0.4383(5) 0.7204(11) 0.0483(18) Uani 0.33 1 d . U P A 1
H7A H 0.641388 0.433304 0.693158 0.058 Uiso 0.33 1 calc R U P A 1
C84A C 0.7046(6) 0.4887(6) 0.7333(9) 0.0459(16) Uani 0.33 1 d D U P A 1
H8A H 0.678669 0.517993 0.716172 0.055 Uiso 0.33 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C14 1.693(2) . ?
Cl2 C15 1.694(2) . ?
Cl3 C65 1.691(2) . ?
Cl4 C66 1.700(2) . ?
P1 P2 2.1725(8) . ?
P1 C1 1.772(2) . ?
P2 P3 2.2538(8) . ?
P2 C28 1.865(2) . ?
P3 P4 2.2329(8) . ?
P3 P5 2.2090(8) . ?
P4 P5 2.1692(8) . ?
P4 P6 2.2198(8) . ?
P5 P6 2.2031(8) . ?
P6 P7 2.2597(8) . ?
P7 P8 2.1768(7) . ?
P7 C40 1.878(2) . ?
P8 C52 1.773(2) . ?
N1 C1 1.380(3) . ?
N1 C2 1.446(3) . ?
N1 C14 1.399(3) . ?
N2 C1 1.383(3) . ?
N2 C15 1.386(3) . ?
N2 C16 1.437(3) . ?
N3 C52 1.383(3) . ?
N3 C53 1.444(3) . ?
N3 C65 1.401(3) . ?
N4 C52 1.378(3) . ?
N4 C66 1.380(3) . ?
N4 C67 1.446(3) . ?
C2 C3 1.395(3) . ?
C2 C10 1.398(3) . ?
C3 C4 1.520(3) . ?
C3 C7 1.394(3) . ?
C4 H00X 1.0000 . ?
C4 C5 1.520(4) . ?
C4 C6 1.538(4) . ?
C5 H01C 0.9800 . ?
C5 H01D 0.9800 . ?
C5 H01E 0.9800 . ?
C6 H02D 0.9800 . ?
C6 H02E 0.9800 . ?
C6 H02F 0.9800 . ?
C7 H01P 0.9500 . ?
C7 C8 1.390(4) . ?
C8 H5 0.9500 . ?
C8 C9 1.372(4) . ?
C9 H01R 0.9500 . ?
C9 C10 1.394(4) . ?
C10 C11 1.522(4) . ?
C11 H3 1.0000 . ?
C11 C12 1.503(4) . ?
C11 C13 1.516(5) . ?
C12 H02S 0.9800 . ?
C12 H02T 0.9800 . ?
C12 H02U 0.9800 . ?
C13 H12 0.9800 . ?
C13 HV 0.9800 . ?
C13 HW 0.9800 . ?
C14 C15 1.343(3) . ?
C16 C17 1.400(3) . ?
C16 C24 1.401(3) . ?
C17 C18 1.516(4) . ?
C17 C21 1.393(4) . ?
C18 H2 1.0000 . ?
C18 C19 1.527(4) . ?
C18 C20 1.526(4) . ?
C19 H7 0.9800 . ?
C19 HL 0.9800 . ?
C19 HM 0.9800 . ?
C20 H02P 0.9800 . ?
C20 H02Q 0.9800 . ?
C20 H02R 0.9800 . ?
C21 H01W 0.9500 . ?
C21 C22 1.381(5) . ?
C22 H022 0.9500 . ?
C22 C23 1.377(4) . ?
C23 H01L 0.9500 . ?
C23 C24 1.393(3) . ?
C24 C25 1.515(4) . ?
C25 H01K 1.0000 . ?
C25 C26 1.506(4) . ?
C25 C27 1.521(4) . ?
C26 H11 0.9800 . ?
C26 HT 0.9800 . ?
C26 HU 0.9800 . ?
C27 H02J 0.9800 . ?
C27 H02K 0.9800 . ?
C27 H02L 0.9800 . ?
C28 C29 1.414(3) . ?
C28 C36 1.415(3) . ?
C29 C30 1.527(4) . ?
C29 C33 1.398(3) . ?
C30 H01F 1.0000 . ?
C30 C31 1.536(3) . ?
C30 C32 1.538(3) . ?
C31 H4 0.9800 . ?
C31 HB 0.9800 . ?
C31 HC 0.9800 . ?
C32 H6 0.9800 . ?
C32 HD 0.9800 . ?
C32 HE 0.9800 . ?
C33 H01Z 0.9500 . ?
C33 C34 1.377(4) . ?
C34 H01 0.9500 . ?
C34 C35 1.374(4) . ?
C35 H01Q 0.9500 . ?
C35 C36 1.391(4) . ?
C36 C37 1.525(4) . ?
C37 H01G 1.0000 . ?
C37 C38 1.514(4) . ?
C37 C39 1.530(4) . ?
C38 H02Z 0.9800 . ?
C38 HH 0.9800 . ?
C38 HI 0.9800 . ?
C39 H02 0.9800 . ?
C39 HJ 0.9800 . ?
C39 HK 0.9800 . ?
C40 C41 1.417(3) . ?
C40 C48 1.414(3) . ?
C41 C42 1.525(3) . ?
C41 C45 1.396(3) . ?
C42 H012 1.0000 . ?
C42 C43 1.525(3) . ?
C42 C44 1.535(3) . ?
C43 H01T 0.9800 . ?
C43 H01U 0.9800 . ?
C43 H01V 0.9800 . ?
C44 H01H 0.9800 . ?
C44 H01I 0.9800 . ?
C44 H01J 0.9800 . ?
C45 H01X 0.9500 . ?
C45 C46 1.378(4) . ?
C46 H024 0.9500 . ?
C46 C47 1.374(4) . ?
C47 H01S 0.9500 . ?
C47 C48 1.395(3) . ?
C48 C49 1.522(4) . ?
C49 H01B 1.0000 . ?
C49 C50 1.531(4) . ?
C49 C51 1.521(4) . ?
C50 H02A 0.9800 . ?
C50 H02B 0.9800 . ?
C50 H02C 0.9800 . ?
C51 H02V 0.9800 . ?
C51 H02W 0.9800 . ?
C51 H02X 0.9800 . ?
C53 C54 1.401(3) . ?
C53 C61 1.402(3) . ?
C54 C55 1.509(4) . ?
C54 C58 1.407(3) . ?
C55 H016 1.0000 . ?
C55 C56 1.530(4) . ?
C55 C57 1.526(4) . ?
C56 H02G 0.9800 . ?
C56 H02H 0.9800 . ?
C56 H02I 0.9800 . ?
C57 H02Y 0.9800 . ?
C57 HF 0.9800 . ?
C57 HG 0.9800 . ?
C58 H023 0.9500 . ?
C58 C59 1.380(5) . ?
C59 H027 0.9500 . ?
C59 C60 1.374(5) . ?
C60 H021 0.9500 . ?
C60 C61 1.388(4) . ?
C61 C62 1.518(4) . ?
C62 H020 1.0000 . ?
C62 C63 1.530(4) . ?
C62 C64 1.544(4) . ?
C63 H10 0.9800 . ?
C63 HR 0.9800 . ?
C63 HS 0.9800 . ?
C64 H9 0.9800 . ?
C64 HP 0.9800 . ?
C64 HQ 0.9800 . ?
C65 C66 1.343(3) . ?
C67 C68 1.399(3) . ?
C67 C75 1.392(3) . ?
C68 C69 1.513(3) . ?
C68 C72 1.395(3) . ?
C69 H014 1.0000 . ?
C69 C70 1.533(3) . ?
C69 C71 1.527(3) . ?
C70 H 0.9800 . ?
C70 H01Y 0.9800 . ?
C70 HA 0.9800 . ?
C71 H01M 0.9800 . ?
C71 H01N 0.9800 . ?
C71 H01O 0.9800 . ?
C72 H013 0.9500 . ?
C72 C73 1.387(4) . ?
C73 H01A 0.9500 . ?
C73 C74 1.380(4) . ?
C74 H00Z 0.9500 . ?
C74 C75 1.396(3) . ?
C75 C76 1.521(3) . ?
C76 H1 1.0000 . ?
C76 C77 1.527(4) . ?
C76 C78 1.529(4) . ?
C77 H8 0.9800 . ?
C77 HN 0.9800 . ?
C77 HO 0.9800 . ?
C78 H02M 0.9800 . ?
C78 H02N 0.9800 . ?
C78 H02O 0.9800 . ?
F1A C79A 1.559(15) . ?
F1B C79B 1.3641 . ?
C79B C80B 1.3775 . ?
C79B C84B 1.3761 . ?
C80B H2A 0.9500 . ?
C80B C81B 1.3892 . ?
C81B H9A 0.9500 . ?
C81B C82B 1.3881 . ?
C82B H10A 0.9500 . ?
C82B C83B 1.3871 . ?
C83B H11A 0.9500 . ?
C83B C84B 1.3898 . ?
C84B H12A 0.9500 . ?
F1C C79C 1.3639 . ?
C79C C80C 1.3763 . ?
C79C C84C 1.3779 . ?
C80C H18 0.9500 . ?
C80C C81C 1.3887 . ?
C81C H17 0.9500 . ?
C81C C82C 1.3883 . ?
C82C H16 0.9500 . ?
C82C C83C 1.3871 . ?
C83C H15 0.9500 . ?
C83C C84C 1.3884 . ?
C84C H14 0.9500 . ?
C79A C80A 1.288(15) . ?
C79A C84A 1.348(13) . ?
C80A H4A 0.9500 . ?
C80A C81A 1.499(19) . ?
C81A H5A 0.9500 . ?
C81A C82A 1.430(15) . ?
C82A H6A 0.9500 . ?
C82A C83A 1.406(14) . ?
C83A H7A 0.9500 . ?
C83A C84A 1.362(14) . ?
C84A H8A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 104.54(7) . . ?
P1 P2 P3 112.47(3) . . ?
C28 P2 P1 96.31(7) . . ?
C28 P2 P3 100.29(7) . . ?
P4 P3 P2 94.07(3) . . ?
P5 P3 P2 91.19(3) . . ?
P5 P3 P4 58.46(3) . . ?
P5 P4 P3 60.22(3) . . ?
P5 P4 P6 60.24(3) . . ?
P6 P4 P3 81.51(3) . . ?
P4 P5 P3 61.32(3) . . ?
P4 P5 P6 61.02(3) . . ?
P6 P5 P3 82.43(3) . . ?
P4 P6 P7 97.82(3) . . ?
P5 P6 P4 58.74(3) . . ?
P5 P6 P7 90.87(3) . . ?
P8 P7 P6 107.91(3) . . ?
C40 P7 P6 96.33(7) . . ?
C40 P7 P8 97.13(7) . . ?
C52 P8 P7 105.87(7) . . ?
C1 N1 C2 128.28(17) . . ?
C1 N1 C14 109.71(17) . . ?
C14 N1 C2 120.61(17) . . ?
C1 N2 C15 110.19(17) . . ?
C1 N2 C16 124.75(18) . . ?
C15 N2 C16 124.91(18) . . ?
C52 N3 C53 129.68(17) . . ?
C52 N3 C65 109.30(17) . . ?
C65 N3 C53 120.60(17) . . ?
C52 N4 C66 110.32(17) . . ?
C52 N4 C67 124.70(17) . . ?
C66 N4 C67 124.48(17) . . ?
N1 C1 P1 136.96(16) . . ?
N1 C1 N2 104.74(17) . . ?
N2 C1 P1 117.96(16) . . ?
C3 C2 N1 118.48(19) . . ?
C3 C2 C10 123.9(2) . . ?
C10 C2 N1 117.2(2) . . ?
C2 C3 C4 122.2(2) . . ?
C7 C3 C2 116.7(2) . . ?
C7 C3 C4 121.1(2) . . ?
C3 C4 H00X 108.1 . . ?
C3 C4 C6 109.8(2) . . ?
C5 C4 C3 112.8(2) . . ?
C5 C4 H00X 108.1 . . ?
C5 C4 C6 109.7(2) . . ?
C6 C4 H00X 108.1 . . ?
C4 C5 H01C 109.5 . . ?
C4 C5 H01D 109.5 . . ?
C4 C5 H01E 109.5 . . ?
H01C C5 H01D 109.5 . . ?
H01C C5 H01E 109.5 . . ?
H01D C5 H01E 109.5 . . ?
C4 C6 H02D 109.5 . . ?
C4 C6 H02E 109.5 . . ?
C4 C6 H02F 109.5 . . ?
H02D C6 H02E 109.5 . . ?
H02D C6 H02F 109.5 . . ?
H02E C6 H02F 109.5 . . ?
C3 C7 H01P 119.7 . . ?
C8 C7 C3 120.6(3) . . ?
C8 C7 H01P 119.7 . . ?
C7 C8 H5 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H5 119.5 . . ?
C8 C9 H01R 119.6 . . ?
C8 C9 C10 120.8(2) . . ?
C10 C9 H01R 119.6 . . ?
C2 C10 C11 122.7(2) . . ?
C9 C10 C2 116.9(2) . . ?
C9 C10 C11 120.5(2) . . ?
C10 C11 H3 107.1 . . ?
C12 C11 C10 113.3(2) . . ?
C12 C11 H3 107.1 . . ?
C12 C11 C13 109.8(3) . . ?
C13 C11 C10 112.1(3) . . ?
C13 C11 H3 107.1 . . ?
C11 C12 H02S 109.5 . . ?
C11 C12 H02T 109.5 . . ?
C11 C12 H02U 109.5 . . ?
H02S C12 H02T 109.5 . . ?
H02S C12 H02U 109.5 . . ?
H02T C12 H02U 109.5 . . ?
C11 C13 H12 109.5 . . ?
C11 C13 HV 109.5 . . ?
C11 C13 HW 109.5 . . ?
H12 C13 HV 109.5 . . ?
H12 C13 HW 109.5 . . ?
HV C13 HW 109.5 . . ?
N1 C14 Cl1 123.44(16) . . ?
C15 C14 Cl1 128.93(17) . . ?
C15 C14 N1 107.61(18) . . ?
N2 C15 Cl2 122.36(16) . . ?
C14 C15 Cl2 129.91(17) . . ?
C14 C15 N2 107.72(18) . . ?
C17 C16 N2 118.2(2) . . ?
C17 C16 C24 124.1(2) . . ?
C24 C16 N2 117.7(2) . . ?
C16 C17 C18 122.0(2) . . ?
C21 C17 C16 116.3(3) . . ?
C21 C17 C18 121.7(3) . . ?
C17 C18 H2 107.8 . . ?
C17 C18 C19 112.6(3) . . ?
C17 C18 C20 110.4(3) . . ?
C19 C18 H2 107.8 . . ?
C20 C18 H2 107.8 . . ?
C20 C18 C19 110.3(2) . . ?
C18 C19 H7 109.5 . . ?
C18 C19 HL 109.5 . . ?
C18 C19 HM 109.5 . . ?
H7 C19 HL 109.5 . . ?
H7 C19 HM 109.5 . . ?
HL C19 HM 109.5 . . ?
C18 C20 H02P 109.5 . . ?
C18 C20 H02Q 109.5 . . ?
C18 C20 H02R 109.5 . . ?
H02P C20 H02Q 109.5 . . ?
H02P C20 H02R 109.5 . . ?
H02Q C20 H02R 109.5 . . ?
C17 C21 H01W 119.3 . . ?
C22 C21 C17 121.4(3) . . ?
C22 C21 H01W 119.3 . . ?
C21 C22 H022 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H022 119.7 . . ?
C22 C23 H01L 119.4 . . ?
C22 C23 C24 121.2(3) . . ?
C24 C23 H01L 119.4 . . ?
C16 C24 C25 122.0(2) . . ?
C23 C24 C16 116.5(2) . . ?
C23 C24 C25 121.5(2) . . ?
C24 C25 H01K 107.1 . . ?
C24 C25 C27 112.1(2) . . ?
C26 C25 C24 111.6(2) . . ?
C26 C25 H01K 107.1 . . ?
C26 C25 C27 111.6(3) . . ?
C27 C25 H01K 107.1 . . ?
C25 C26 H11 109.5 . . ?
C25 C26 HT 109.5 . . ?
C25 C26 HU 109.5 . . ?
H11 C26 HT 109.5 . . ?
H11 C26 HU 109.5 . . ?
HT C26 HU 109.5 . . ?
C25 C27 H02J 109.5 . . ?
C25 C27 H02K 109.5 . . ?
C25 C27 H02L 109.5 . . ?
H02J C27 H02K 109.5 . . ?
H02J C27 H02L 109.5 . . ?
H02K C27 H02L 109.5 . . ?
C29 C28 P2 124.60(18) . . ?
C29 C28 C36 119.2(2) . . ?
C36 C28 P2 116.13(17) . . ?
C28 C29 C30 124.1(2) . . ?
C33 C29 C28 119.2(2) . . ?
C33 C29 C30 116.7(2) . . ?
C29 C30 H01F 107.9 . . ?
C29 C30 C31 111.6(2) . . ?
C29 C30 C32 111.2(2) . . ?
C31 C30 H01F 107.9 . . ?
C31 C30 C32 110.2(2) . . ?
C32 C30 H01F 107.9 . . ?
C30 C31 H4 109.5 . . ?
C30 C31 HB 109.5 . . ?
C30 C31 HC 109.5 . . ?
H4 C31 HB 109.5 . . ?
H4 C31 HC 109.5 . . ?
HB C31 HC 109.5 . . ?
C30 C32 H6 109.5 . . ?
C30 C32 HD 109.5 . . ?
C30 C32 HE 109.5 . . ?
H6 C32 HD 109.5 . . ?
H6 C32 HE 109.5 . . ?
HD C32 HE 109.5 . . ?
C29 C33 H01Z 119.6 . . ?
C34 C33 C29 120.9(3) . . ?
C34 C33 H01Z 119.6 . . ?
C33 C34 H01 119.9 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H01 119.9 . . ?
C34 C35 H01Q 119.5 . . ?
C34 C35 C36 121.0(3) . . ?
C36 C35 H01Q 119.5 . . ?
C28 C36 C37 122.4(2) . . ?
C35 C36 C28 119.4(2) . . ?
C35 C36 C37 118.2(2) . . ?
C36 C37 H01G 107.1 . . ?
C36 C37 C39 112.7(2) . . ?
C38 C37 C36 111.7(2) . . ?
C38 C37 H01G 107.1 . . ?
C38 C37 C39 110.9(3) . . ?
C39 C37 H01G 107.1 . . ?
C37 C38 H02Z 109.5 . . ?
C37 C38 HH 109.5 . . ?
C37 C38 HI 109.5 . . ?
H02Z C38 HH 109.5 . . ?
H02Z C38 HI 109.5 . . ?
HH C38 HI 109.5 . . ?
C37 C39 H02 109.5 . . ?
C37 C39 HJ 109.5 . . ?
C37 C39 HK 109.5 . . ?
H02 C39 HJ 109.5 . . ?
H02 C39 HK 109.5 . . ?
HJ C39 HK 109.5 . . ?
C41 C40 P7 124.78(16) . . ?
C48 C40 P7 116.06(17) . . ?
C48 C40 C41 119.0(2) . . ?
C40 C41 C42 124.5(2) . . ?
C45 C41 C40 119.2(2) . . ?
C45 C41 C42 116.3(2) . . ?
C41 C42 H012 108.1 . . ?
C41 C42 C44 112.43(19) . . ?
C43 C42 C41 109.8(2) . . ?
C43 C42 H012 108.1 . . ?
C43 C42 C44 110.3(2) . . ?
C44 C42 H012 108.1 . . ?
C42 C43 H01T 109.5 . . ?
C42 C43 H01U 109.5 . . ?
C42 C43 H01V 109.5 . . ?
H01T C43 H01U 109.5 . . ?
H01T C43 H01V 109.5 . . ?
H01U C43 H01V 109.5 . . ?
C42 C44 H01H 109.5 . . ?
C42 C44 H01I 109.5 . . ?
C42 C44 H01J 109.5 . . ?
H01H C44 H01I 109.5 . . ?
H01H C44 H01J 109.5 . . ?
H01I C44 H01J 109.5 . . ?
C41 C45 H01X 119.4 . . ?
C46 C45 C41 121.3(2) . . ?
C46 C45 H01X 119.4 . . ?
C45 C46 H024 120.1 . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 H024 120.1 . . ?
C46 C47 H01S 119.4 . . ?
C46 C47 C48 121.3(2) . . ?
C48 C47 H01S 119.4 . . ?
C40 C48 C49 123.4(2) . . ?
C47 C48 C40 119.4(2) . . ?
C47 C48 C49 117.2(2) . . ?
C48 C49 H01B 107.7 . . ?
C48 C49 C50 110.7(2) . . ?
C50 C49 H01B 107.7 . . ?
C51 C49 C48 112.1(2) . . ?
C51 C49 H01B 107.7 . . ?
C51 C49 C50 110.7(2) . . ?
C49 C50 H02A 109.5 . . ?
C49 C50 H02B 109.5 . . ?
C49 C50 H02C 109.5 . . ?
H02A C50 H02B 109.5 . . ?
H02A C50 H02C 109.5 . . ?
H02B C50 H02C 109.5 . . ?
C49 C51 H02V 109.5 . . ?
C49 C51 H02W 109.5 . . ?
C49 C51 H02X 109.5 . . ?
H02V C51 H02W 109.5 . . ?
H02V C51 H02X 109.5 . . ?
H02W C51 H02X 109.5 . . ?
N3 C52 P8 138.26(16) . . ?
N4 C52 P8 116.67(15) . . ?
N4 C52 N3 104.92(17) . . ?
C54 C53 N3 117.0(2) . . ?
C54 C53 C61 124.0(2) . . ?
C61 C53 N3 118.7(2) . . ?
C53 C54 C55 122.7(2) . . ?
C53 C54 C58 116.1(3) . . ?
C58 C54 C55 121.2(2) . . ?
C54 C55 H016 107.3 . . ?
C54 C55 C56 110.6(2) . . ?
C54 C55 C57 112.4(3) . . ?
C56 C55 H016 107.3 . . ?
C57 C55 H016 107.3 . . ?
C57 C55 C56 111.5(3) . . ?
C55 C56 H02G 109.5 . . ?
C55 C56 H02H 109.5 . . ?
C55 C56 H02I 109.5 . . ?
H02G C56 H02H 109.5 . . ?
H02G C56 H02I 109.5 . . ?
H02H C56 H02I 109.5 . . ?
C55 C57 H02Y 109.5 . . ?
C55 C57 HF 109.5 . . ?
C55 C57 HG 109.5 . . ?
H02Y C57 HF 109.5 . . ?
H02Y C57 HG 109.5 . . ?
HF C57 HG 109.5 . . ?
C54 C58 H023 119.5 . . ?
C59 C58 C54 120.9(3) . . ?
C59 C58 H023 119.5 . . ?
C58 C59 H027 119.5 . . ?
C60 C59 C58 121.0(3) . . ?
C60 C59 H027 119.5 . . ?
C59 C60 H021 119.3 . . ?
C59 C60 C61 121.3(3) . . ?
C61 C60 H021 119.3 . . ?
C53 C61 C62 121.9(2) . . ?
C60 C61 C53 116.7(3) . . ?
C60 C61 C62 121.4(3) . . ?
C61 C62 H020 107.4 . . ?
C61 C62 C63 112.4(2) . . ?
C61 C62 C64 112.5(3) . . ?
C63 C62 H020 107.4 . . ?
C63 C62 C64 109.4(3) . . ?
C64 C62 H020 107.4 . . ?
C62 C63 H10 109.5 . . ?
C62 C63 HR 109.5 . . ?
C62 C63 HS 109.5 . . ?
H10 C63 HR 109.5 . . ?
H10 C63 HS 109.5 . . ?
HR C63 HS 109.5 . . ?
C62 C64 H9 109.5 . . ?
C62 C64 HP 109.5 . . ?
C62 C64 HQ 109.5 . . ?
H9 C64 HP 109.5 . . ?
H9 C64 HQ 109.5 . . ?
HP C64 HQ 109.5 . . ?
N3 C65 Cl3 123.11(16) . . ?
C66 C65 Cl3 129.29(17) . . ?
C66 C65 N3 107.53(18) . . ?
N4 C66 Cl4 121.96(16) . . ?
C65 C66 Cl4 130.14(17) . . ?
C65 C66 N4 107.90(18) . . ?
C68 C67 N4 117.26(18) . . ?
C75 C67 N4 119.04(19) . . ?
C75 C67 C68 123.7(2) . . ?
C67 C68 C69 122.19(19) . . ?
C72 C68 C67 116.8(2) . . ?
C72 C68 C69 121.0(2) . . ?
C68 C69 H014 107.7 . . ?
C68 C69 C70 111.4(2) . . ?
C68 C69 C71 110.74(19) . . ?
C70 C69 H014 107.7 . . ?
C71 C69 H014 107.7 . . ?
C71 C69 C70 111.5(2) . . ?
C69 C70 H 109.5 . . ?
C69 C70 H01Y 109.5 . . ?
C69 C70 HA 109.5 . . ?
H C70 H01Y 109.5 . . ?
H C70 HA 109.5 . . ?
H01Y C70 HA 109.5 . . ?
C69 C71 H01M 109.5 . . ?
C69 C71 H01N 109.5 . . ?
C69 C71 H01O 109.5 . . ?
H01M C71 H01N 109.5 . . ?
H01M C71 H01O 109.5 . . ?
H01N C71 H01O 109.5 . . ?
C68 C72 H013 119.5 . . ?
C73 C72 C68 121.0(2) . . ?
C73 C72 H013 119.5 . . ?
C72 C73 H01A 119.7 . . ?
C74 C73 C72 120.5(2) . . ?
C74 C73 H01A 119.7 . . ?
C73 C74 H00Z 119.5 . . ?
C73 C74 C75 120.9(2) . . ?
C75 C74 H00Z 119.5 . . ?
C67 C75 C74 117.1(2) . . ?
C67 C75 C76 122.6(2) . . ?
C74 C75 C76 120.3(2) . . ?
C75 C76 H1 108.1 . . ?
C75 C76 C77 111.0(2) . . ?
C75 C76 C78 110.7(2) . . ?
C77 C76 H1 108.1 . . ?
C77 C76 C78 110.7(2) . . ?
C78 C76 H1 108.1 . . ?
C76 C77 H8 109.5 . . ?
C76 C77 HN 109.5 . . ?
C76 C77 HO 109.5 . . ?
H8 C77 HN 109.5 . . ?
H8 C77 HO 109.5 . . ?
HN C77 HO 109.5 . . ?
C76 C78 H02M 109.5 . . ?
C76 C78 H02N 109.5 . . ?
C76 C78 H02O 109.5 . . ?
H02M C78 H02N 109.5 . . ?
H02M C78 H02O 109.5 . . ?
H02N C78 H02O 109.5 . . ?
F1B C79B C80B 118.3 . . ?
F1B C79B C84B 118.3 . . ?
C84B C79B C80B 123.4 . . ?
C79B C80B H2A 121.1 . . ?
C79B C80B C81B 117.8 . . ?
C81B C80B H2A 121.1 . . ?
C80B C81B H9A 119.8 . . ?
C82B C81B C80B 120.4 . . ?
C82B C81B H9A 119.8 . . ?
C81B C82B H10A 120.0 . . ?
C83B C82B C81B 120.1 . . ?
C83B C82B H10A 120.0 . . ?
C82B C83B H11A 119.8 . . ?
C82B C83B C84B 120.3 . . ?
C84B C83B H11A 119.8 . . ?
C79B C84B C83B 117.9 . . ?
C79B C84B H12A 121.0 . . ?
C83B C84B H12A 121.0 . . ?
F1C C79C C80C 118.3 . . ?
F1C C79C C84C 118.3 . . ?
C80C C79C C84C 123.4 . . ?
C79C C80C H18 121.0 . . ?
C79C C80C C81C 117.9 . . ?
C81C C80C H18 121.0 . . ?
C80C C81C H17 119.8 . . ?
C82C C81C C80C 120.3 . . ?
C82C C81C H17 119.8 . . ?
C81C C82C H16 120.0 . . ?
C83C C82C C81C 120.1 . . ?
C83C C82C H16 120.0 . . ?
C82C C83C H15 119.8 . . ?
C82C C83C C84C 120.4 . . ?
C84C C83C H15 119.8 . . ?
C79C C84C C83C 117.9 . . ?
C79C C84C H14 121.1 . . ?
C83C C84C H14 121.1 . . ?
C80A C79A F1A 118.7(11) . . ?
C80A C79A C84A 115.6(12) . . ?
C84A C79A F1A 125.7(11) . . ?
C79A C80A H4A 116.7 . . ?
C79A C80A C81A 126.5(12) . . ?
C81A C80A H4A 116.7 . . ?
C80A C81A H5A 123.5 . . ?
C82A C81A C80A 113.0(11) . . ?
C82A C81A H5A 123.5 . . ?
C81A C82A H6A 120.2 . . ?
C83A C82A C81A 119.6(11) . . ?
C83A C82A H6A 120.2 . . ?
C82A C83A H7A 120.7 . . ?
C84A C83A C82A 118.7(11) . . ?
C84A C83A H7A 120.7 . . ?
C79A C84A C83A 126.3(11) . . ?
C79A C84A H8A 116.9 . . ?
C83A C84A H8A 116.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C14 C15 Cl2 -2.5(3) . . . . ?
Cl1 C14 C15 N2 178.44(17) . . . . ?
Cl3 C65 C66 Cl4 -4.1(3) . . . . ?
Cl3 C65 C66 N4 176.09(17) . . . . ?
P1 P2 C28 C29 62.57(19) . . . . ?
P1 P2 C28 C36 -120.83(16) . . . . ?
P2 P1 C1 N1 28.4(3) . . . . ?
P2 P1 C1 N2 -159.59(15) . . . . ?
P2 C28 C29 C30 -4.1(3) . . . . ?
P2 C28 C29 C33 175.67(18) . . . . ?
P2 C28 C36 C35 -175.79(18) . . . . ?
P2 C28 C36 C37 3.3(3) . . . . ?
P3 P2 C28 C29 -51.69(19) . . . . ?
P3 P2 C28 C36 124.91(16) . . . . ?
P6 P7 C40 C41 -47.23(18) . . . . ?
P6 P7 C40 C48 127.81(16) . . . . ?
P7 P8 C52 N3 18.9(2) . . . . ?
P7 P8 C52 N4 -166.47(13) . . . . ?
P7 C40 C41 C42 -10.5(3) . . . . ?
P7 C40 C41 C45 171.74(18) . . . . ?
P7 C40 C48 C47 -171.4(2) . . . . ?
P7 C40 C48 C49 9.0(3) . . . . ?
P8 P7 C40 C41 61.78(18) . . . . ?
P8 P7 C40 C48 -123.18(16) . . . . ?
N1 C2 C3 C4 6.5(3) . . . . ?
N1 C2 C3 C7 -171.43(19) . . . . ?
N1 C2 C10 C9 173.9(2) . . . . ?
N1 C2 C10 C11 -4.1(3) . . . . ?
N1 C14 C15 Cl2 179.08(17) . . . . ?
N1 C14 C15 N2 0.0(2) . . . . ?
N2 C16 C17 C18 -1.0(3) . . . . ?
N2 C16 C17 C21 -179.2(2) . . . . ?
N2 C16 C24 C23 -179.3(2) . . . . ?
N2 C16 C24 C25 0.8(3) . . . . ?
N3 C53 C54 C55 -6.3(3) . . . . ?
N3 C53 C54 C58 174.3(2) . . . . ?
N3 C53 C61 C60 -173.0(2) . . . . ?
N3 C53 C61 C62 6.4(3) . . . . ?
N3 C65 C66 Cl4 178.94(16) . . . . ?
N3 C65 C66 N4 -0.9(2) . . . . ?
N4 C67 C68 C69 -3.1(3) . . . . ?
N4 C67 C68 C72 177.41(19) . . . . ?
N4 C67 C75 C74 -177.29(19) . . . . ?
N4 C67 C75 C76 3.0(3) . . . . ?
C1 N1 C2 C3 -102.2(3) . . . . ?
C1 N1 C2 C10 85.2(3) . . . . ?
C1 N1 C14 Cl1 -177.45(16) . . . . ?
C1 N1 C14 C15 1.1(2) . . . . ?
C1 N2 C15 Cl2 179.75(16) . . . . ?
C1 N2 C15 C14 -1.1(3) . . . . ?
C1 N2 C16 C17 -86.5(3) . . . . ?
C1 N2 C16 C24 94.3(3) . . . . ?
C2 N1 C1 P1 4.6(4) . . . . ?
C2 N1 C1 N2 -168.1(2) . . . . ?
C2 N1 C14 Cl1 -9.9(3) . . . . ?
C2 N1 C14 C15 168.66(19) . . . . ?
C2 C3 C4 C5 138.6(2) . . . . ?
C2 C3 C4 C6 -98.7(3) . . . . ?
C2 C3 C7 C8 -1.8(3) . . . . ?
C2 C10 C11 C12 -100.2(3) . . . . ?
C2 C10 C11 C13 134.8(3) . . . . ?
C3 C2 C10 C9 1.7(3) . . . . ?
C3 C2 C10 C11 -176.3(2) . . . . ?
C3 C7 C8 C9 0.5(4) . . . . ?
C4 C3 C7 C8 -179.7(2) . . . . ?
C7 C3 C4 C5 -43.5(3) . . . . ?
C7 C3 C4 C6 79.2(3) . . . . ?
C7 C8 C9 C10 2.0(4) . . . . ?
C8 C9 C10 C2 -3.0(4) . . . . ?
C8 C9 C10 C11 175.0(2) . . . . ?
C9 C10 C11 C12 81.9(3) . . . . ?
C9 C10 C11 C13 -43.1(4) . . . . ?
C10 C2 C3 C4 178.6(2) . . . . ?
C10 C2 C3 C7 0.6(3) . . . . ?
C14 N1 C1 P1 171.00(19) . . . . ?
C14 N1 C1 N2 -1.7(2) . . . . ?
C14 N1 C2 C3 92.7(2) . . . . ?
C14 N1 C2 C10 -79.9(3) . . . . ?
C15 N2 C1 P1 -172.64(15) . . . . ?
C15 N2 C1 N1 1.7(2) . . . . ?
C15 N2 C16 C17 98.4(3) . . . . ?
C15 N2 C16 C24 -80.8(3) . . . . ?
C16 N2 C1 P1 11.6(3) . . . . ?
C16 N2 C1 N1 -174.04(19) . . . . ?
C16 N2 C15 Cl2 -4.5(3) . . . . ?
C16 N2 C15 C14 174.6(2) . . . . ?
C16 C17 C18 C19 136.0(3) . . . . ?
C16 C17 C18 C20 -100.2(3) . . . . ?
C16 C17 C21 C22 -1.3(4) . . . . ?
C16 C24 C25 C26 -94.9(3) . . . . ?
C16 C24 C25 C27 139.1(3) . . . . ?
C17 C16 C24 C23 1.6(4) . . . . ?
C17 C16 C24 C25 -178.4(2) . . . . ?
C17 C21 C22 C23 1.1(5) . . . . ?
C18 C17 C21 C22 -179.5(3) . . . . ?
C21 C17 C18 C19 -45.8(4) . . . . ?
C21 C17 C18 C20 77.9(3) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C16 -1.8(4) . . . . ?
C22 C23 C24 C25 178.2(2) . . . . ?
C23 C24 C25 C26 85.1(3) . . . . ?
C23 C24 C25 C27 -40.9(4) . . . . ?
C24 C16 C17 C18 178.1(2) . . . . ?
C24 C16 C17 C21 -0.1(4) . . . . ?
C28 C29 C30 C31 119.5(2) . . . . ?
C28 C29 C30 C32 -117.0(2) . . . . ?
C28 C29 C33 C34 0.1(4) . . . . ?
C28 C36 C37 C38 -107.8(3) . . . . ?
C28 C36 C37 C39 126.5(3) . . . . ?
C29 C28 C36 C35 1.0(3) . . . . ?
C29 C28 C36 C37 -179.9(2) . . . . ?
C29 C33 C34 C35 0.5(4) . . . . ?
C30 C29 C33 C34 179.9(2) . . . . ?
C33 C29 C30 C31 -60.3(3) . . . . ?
C33 C29 C30 C32 63.2(3) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C34 C35 C36 C28 -0.4(4) . . . . ?
C34 C35 C36 C37 -179.6(2) . . . . ?
C35 C36 C37 C38 71.3(3) . . . . ?
C35 C36 C37 C39 -54.4(3) . . . . ?
C36 C28 C29 C30 179.4(2) . . . . ?
C36 C28 C29 C33 -0.8(3) . . . . ?
C40 C41 C42 C43 -111.7(3) . . . . ?
C40 C41 C42 C44 125.1(2) . . . . ?
C40 C41 C45 C46 0.3(4) . . . . ?
C40 C48 C49 C50 118.3(3) . . . . ?
C40 C48 C49 C51 -117.5(3) . . . . ?
C41 C40 C48 C47 3.9(3) . . . . ?
C41 C40 C48 C49 -175.7(2) . . . . ?
C41 C45 C46 C47 1.9(5) . . . . ?
C42 C41 C45 C46 -177.6(3) . . . . ?
C45 C41 C42 C43 66.1(3) . . . . ?
C45 C41 C42 C44 -57.1(3) . . . . ?
C45 C46 C47 C48 -1.1(5) . . . . ?
C46 C47 C48 C40 -1.8(4) . . . . ?
C46 C47 C48 C49 177.8(3) . . . . ?
C47 C48 C49 C50 -61.3(3) . . . . ?
C47 C48 C49 C51 62.9(3) . . . . ?
C48 C40 C41 C42 174.6(2) . . . . ?
C48 C40 C41 C45 -3.2(3) . . . . ?
C52 N3 C53 C54 96.1(3) . . . . ?
C52 N3 C53 C61 -90.3(3) . . . . ?
C52 N3 C65 Cl3 -175.57(16) . . . . ?
C52 N3 C65 C66 1.6(2) . . . . ?
C52 N4 C66 Cl4 179.99(15) . . . . ?
C52 N4 C66 C65 -0.2(2) . . . . ?
C52 N4 C67 C68 83.1(3) . . . . ?
C52 N4 C67 C75 -98.1(2) . . . . ?
C53 N3 C52 P8 0.9(4) . . . . ?
C53 N3 C52 N4 -174.2(2) . . . . ?
C53 N3 C65 Cl3 -2.3(3) . . . . ?
C53 N3 C65 C66 174.93(19) . . . . ?
C53 C54 C55 C56 -96.4(3) . . . . ?
C53 C54 C55 C57 138.3(2) . . . . ?
C53 C54 C58 C59 -1.8(4) . . . . ?
C53 C61 C62 C63 -77.3(3) . . . . ?
C53 C61 C62 C64 158.7(2) . . . . ?
C54 C53 C61 C60 0.1(3) . . . . ?
C54 C53 C61 C62 179.6(2) . . . . ?
C54 C58 C59 C60 1.4(4) . . . . ?
C55 C54 C58 C59 178.8(2) . . . . ?
C58 C54 C55 C56 83.0(3) . . . . ?
C58 C54 C55 C57 -42.3(3) . . . . ?
C58 C59 C60 C61 -0.1(4) . . . . ?
C59 C60 C61 C53 -0.7(4) . . . . ?
C59 C60 C61 C62 179.9(2) . . . . ?
C60 C61 C62 C63 102.1(3) . . . . ?
C60 C61 C62 C64 -21.9(4) . . . . ?
C61 C53 C54 C55 -179.5(2) . . . . ?
C61 C53 C54 C58 1.1(3) . . . . ?
C65 N3 C52 P8 173.38(19) . . . . ?
C65 N3 C52 N4 -1.7(2) . . . . ?
C65 N3 C53 C54 -75.7(3) . . . . ?
C65 N3 C53 C61 98.0(2) . . . . ?
C66 N4 C52 P8 -175.17(14) . . . . ?
C66 N4 C52 N3 1.1(2) . . . . ?
C66 N4 C67 C68 -88.0(2) . . . . ?
C66 N4 C67 C75 90.7(3) . . . . ?
C67 N4 C52 P8 12.6(3) . . . . ?
C67 N4 C52 N3 -171.07(18) . . . . ?
C67 N4 C66 Cl4 -7.8(3) . . . . ?
C67 N4 C66 C65 172.06(19) . . . . ?
C67 C68 C69 C70 -124.7(2) . . . . ?
C67 C68 C69 C71 110.6(2) . . . . ?
C67 C68 C72 C73 0.3(3) . . . . ?
C67 C75 C76 C77 116.3(3) . . . . ?
C67 C75 C76 C78 -120.5(3) . . . . ?
C68 C67 C75 C74 1.3(3) . . . . ?
C68 C67 C75 C76 -178.4(2) . . . . ?
C68 C72 C73 C74 0.5(4) . . . . ?
C69 C68 C72 C73 -179.2(2) . . . . ?
C72 C68 C69 C70 54.7(3) . . . . ?
C72 C68 C69 C71 -69.9(3) . . . . ?
C72 C73 C74 C75 -0.4(4) . . . . ?
C73 C74 C75 C67 -0.5(4) . . . . ?
C73 C74 C75 C76 179.2(2) . . . . ?
C74 C75 C76 C77 -63.4(3) . . . . ?
C74 C75 C76 C78 59.8(3) . . . . ?
C75 C67 C68 C69 178.3(2) . . . . ?
C75 C67 C68 C72 -1.2(3) . . . . ?
F1A C79A C80A C81A -172.8(11) . . . . ?
F1A C79A C84A C83A 172.1(11) . . . . ?
F1B C79B C80B C81B -179.8 . . . . ?
F1B C79B C84B C83B -179.8 . . . . ?
C79B C80B C81B C82B -0.3 . . . . ?
C80B C79B C84B C83B 0.3 . . . . ?
C80B C81B C82B C83B 0.1 . . . . ?
C81B C82B C83B C84B 0.3 . . . . ?
C82B C83B C84B C79B -0.4 . . . . ?
C84B C79B C80B C81B 0.1 . . . . ?
F1C C79C C80C C81C -179.8 . . . . ?
F1C C79C C84C C83C -179.8 . . . . ?
C79C C80C C81C C82C -0.5 . . . . ?
C80C C79C C84C C83C 0.1 . . . . ?
C80C C81C C82C C83C 0.2 . . . . ?
C81C C82C C83C C84C 0.2 . . . . ?
C82C C83C C84C C79C -0.4 . . . . ?
C84C C79C C80C C81C 0.3 . . . . ?
C79A C80A C81A C82A -1.7(19) . . . . ?
C80A C79A C84A C83A -6.4(18) . . . . ?
C80A C81A C82A C83A -2.3(17) . . . . ?
C81A C82A C83A C84A 1.9(18) . . . . ?
C82A C83A C84A C79A 2.7(18) . . . . ?
C84A C79A C80A C81A 5.8(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.785
